4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine

C58H90N4O9 — CID 162056416

IUPAC4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OC(=O)CCN)cc1.CC(C)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CN
InChIInChI=1S/C18H27NO4.C16H25NO2.C13H19NO2.C10H14O.CH5N/c1-17(2,3)13-7-9-14(10-8-13)22-15(20)11-12-19-16(21)23-18(4,5)6;1-12(2)17-11-10-15(18)19-14-8-6-13(7-9-14)16(3,4)5;1-13(2,3)10-4-6-11(7-5-10)16-12(15)8-9-14;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h7-10H,11-12H2,1-6H3,(H,19,21);6-9,12,17H,10-11H2,1-5H3;4-7H,8-9,14H2,1-3H3;4-7,11H,1-3H3;2H2,1H3
InChIKeyYZGAGLPQIZDGII-UHFFFAOYSA-N
MW987.38 g/mol
LogP11.58
Rot. Bonds12

About 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine

4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine (PubChem CID 162056416) has the molecular formula C58H90N4O9 and a molecular weight of 987.38 g/mol. Its IUPAC name is 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine.

Molecular Properties

Compound Name4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine
PubChem CID162056416
Molecular FormulaC58H90N4O9
Molecular Weight987.38 g/mol
Exact Mass986.67
IUPAC Name4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OC(=O)CCN)cc1.CC(C)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CN
InChIInChI=1S/C18H27NO4.C16H25NO2.C13H19NO2.C10H14O.CH5N/c1-17(2,3)13-7-9-14(10-8-13)22-15(20)11-12-19-16(21)23-18(4,5)6;1-12(2)17-11-10-15(18)19-14-8-6-13(7-9-14)16(3,4)5;1-13(2,3)10-4-6-11(7-5-10)16-12(15)8-9-14;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h7-10H,11-12H2,1-6H3,(H,19,21);6-9,12,17H,10-11H2,1-5H3;4-7H,8-9,14H2,1-3H3;4-7,11H,1-3H3;2H2,1H3
InChIKeyYZGAGLPQIZDGII-UHFFFAOYSA-N
XLogP11.58
TPSA201.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.38
LogP ≤ 511.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine with MolForge

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Related Compounds

(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 9043385
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
bis(4-tert-butylphenyl) propanedioate
CID 56991121
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-[2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108871280
[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10626361
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine?
The IUPAC name of 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine (CID 162056416) is 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine.
What is the SMILES notation for 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine?
The canonical SMILES for 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine is CC(C)(C)OC(=O)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OC(=O)CCN)cc1.CC(C)NCCC(=O)Oc1ccc(C(C)(C)C)cc1.CN.
What is the InChIKey of 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine?
The InChIKey is YZGAGLPQIZDGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C16H25NO2.C13H19NO2.C10H14O.CH5N/c1-17(2,3)13-7-9-14(10-8-13)22-15(20)11-12-19-16(21)23-18(4,5)6;1-12(2)17-11-10-15(18)19-14-8-6-13(7-9-14)16(3,4)5;1-13(2,3)10-4-6-11(7-5-10)16-12(15)8-9-14;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h7-10H,11-12H2,1-6H3,(H,19,21);6-9,12,17H,10-11H2,1-5H3;4-7H,8-9,14H2,1-3H3;4-7,11H,1-3H3;2H2,1H3.
What are the key properties of 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine?
4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine has a molecular weight of 987.38 g/mol, XLogP of 11.58, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine is sourced from PubChem (CID 162056416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).