tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate

C16H25N3O2 — CID 170490406

IUPACtert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(N)c(N)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-11-9-13(17)14(18)10-12(11)7-5-6-8-19-15(20)21-16(2,3)4/h5,7,9-10H,6,8,17-18H2,1-4H3,(H,19,20)
InChIKeyZLDUPAYUFPGISD-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate (PubChem CID 170490406) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
PubChem CID170490406
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(N)c(N)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-11-9-13(17)14(18)10-12(11)7-5-6-8-19-15(20)21-16(2,3)4/h5,7,9-10H,6,8,17-18H2,1-4H3,(H,19,20)
InChIKeyZLDUPAYUFPGISD-UHFFFAOYSA-N
XLogP3.09
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate (CID 170490406) is tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate is Cc1cc(N)c(N)cc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate?
The InChIKey is ZLDUPAYUFPGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-9-13(17)14(18)10-12(11)7-5-6-8-19-15(20)21-16(2,3)4/h5,7,9-10H,6,8,17-18H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate has a molecular weight of 291.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).