methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate

C18H29NO2 — CID 60860655

IUPACmethyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate
SMILESCOC(=O)CCCC(N)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H29NO2/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(19)7-6-8-18(20)21-5/h9-13,17H,6-8,19H2,1-5H3
InChIKeyHBJDNWRWIBEKPU-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.28
Rot. Bonds7

About methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate

methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate (PubChem CID 60860655) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate
PubChem CID60860655
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate
SMILESCOC(=O)CCCC(N)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H29NO2/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(19)7-6-8-18(20)21-5/h9-13,17H,6-8,19H2,1-5H3
InChIKeyHBJDNWRWIBEKPU-UHFFFAOYSA-N
XLogP4.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
methyl 5-amino-5-(2,4-difluorophenyl)pentanoate
CID 54927803
1-[2,4-di(propan-2-yl)phenyl]hexan-1-amine
CID 43125390
5-amino-5-(2-methyl-5-propan-2-ylphenyl)pentanoic acid
CID 116937856
2-[2-amino-2-[2,4-di(propan-2-yl)phenyl]ethoxy]acetamide
CID 61328573
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
CID 60861488
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanoate
CID 60860320
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate?
The IUPAC name of methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate (CID 60860655) is methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate.
What is the SMILES notation for methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate?
The canonical SMILES for methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate is COC(=O)CCCC(N)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate?
The InChIKey is HBJDNWRWIBEKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(19)7-6-8-18(20)21-5/h9-13,17H,6-8,19H2,1-5H3.
What are the key properties of methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate?
methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate has a molecular weight of 291.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate is sourced from PubChem (CID 60860655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).