4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid

C19H30N2O2 — CID 122033069

IUPAC4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(CCN1CCCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,11-14-21-12-5-3-4-6-13-21)20-15-16-7-9-17(10-8-16)18(22)23/h7-10,20H,3-6,11-15H2,1-2H3,(H,22,23)
InChIKeyARCFQWWJXVDZPH-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.52
Rot. Bonds7

About 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid

4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid (PubChem CID 122033069) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
PubChem CID122033069
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(CCN1CCCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,11-14-21-12-5-3-4-6-13-21)20-15-16-7-9-17(10-8-16)18(22)23/h7-10,20H,3-6,11-15H2,1-2H3,(H,22,23)
InChIKeyARCFQWWJXVDZPH-UHFFFAOYSA-N
XLogP3.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid
CID 122030002
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
4-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120596728
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-N-methylbenzamide
CID 111469022
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid (CID 122033069) is 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid is CC(C)(CCN1CCCCCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid?
The InChIKey is ARCFQWWJXVDZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,11-14-21-12-5-3-4-6-13-21)20-15-16-7-9-17(10-8-16)18(22)23/h7-10,20H,3-6,11-15H2,1-2H3,(H,22,23).
What are the key properties of 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid?
4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid has a molecular weight of 318.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).