4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid

C17H26N2O2 — CID 79541323

IUPAC4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CC1CCCCCN1
InChIInChI=1S/C17H26N2O2/c1-12-10-14(17(20)21)7-8-16(12)19-13(2)11-15-6-4-3-5-9-18-15/h7-8,10,13,15,18-19H,3-6,9,11H2,1-2H3,(H,20,21)
InChIKeyHUDOFSMOYPZTEJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.42
Rot. Bonds5

About 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid

4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid (PubChem CID 79541323) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
PubChem CID79541323
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CC1CCCCCN1
InChIInChI=1S/C17H26N2O2/c1-12-10-14(17(20)21)7-8-16(12)19-13(2)11-15-6-4-3-5-9-18-15/h7-8,10,13,15,18-19H,3-6,9,11H2,1-2H3,(H,20,21)
InChIKeyHUDOFSMOYPZTEJ-UHFFFAOYSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
CID 79552971
N-ethyl-4-methyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)benzamide
CID 79538042
2-methoxy-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539126
2,6-dimethyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541859
N-[1-(azepan-2-yl)propan-2-yl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 79540760
1-[2-[1-(azepan-2-yl)propan-2-ylamino]phenyl]ethanol
CID 79560809
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
CID 107788121
ethyl 4-(1-piperidin-2-ylpropan-2-ylamino)benzoate
CID 79537495
3-fluoro-4-methyl-5-(1-piperidin-2-ylpropan-2-ylamino)benzamide
CID 79535920
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid (CID 79541323) is 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(C)CC1CCCCCN1.
What is the InChIKey of 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The InChIKey is HUDOFSMOYPZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-10-14(17(20)21)7-8-16(12)19-13(2)11-15-6-4-3-5-9-18-15/h7-8,10,13,15,18-19H,3-6,9,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid has a molecular weight of 290.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid is sourced from PubChem (CID 79541323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).