3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid

C13H18ClN3O2 — CID 170309032

IUPAC3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid
SMILESNc1cccc(Cl)c1NC1CCCCN(C(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c14-10-5-3-6-11(15)12(10)16-9-4-1-2-7-17(8-9)13(18)19/h3,5-6,9,16H,1-2,4,7-8,15H2,(H,18,19)
InChIKeyPIVUXICEEPLWDO-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.87
Rot. Bonds2

About 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid

3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid (PubChem CID 170309032) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid
PubChem CID170309032
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid
SMILESNc1cccc(Cl)c1NC1CCCCN(C(=O)O)C1
InChIInChI=1S/C13H18ClN3O2/c14-10-5-3-6-11(15)12(10)16-9-4-1-2-7-17(8-9)13(18)19/h3,5-6,9,16H,1-2,4,7-8,15H2,(H,18,19)
InChIKeyPIVUXICEEPLWDO-UHFFFAOYSA-N
XLogP2.87
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid
CID 138674904
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
[3-(2-amino-6-chloroanilino)cyclohexyl]methanol
CID 112753261
2,6-dichloro-N-cyclohexylaniline
CID 65469917
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
(3S)-3-[(3-amino-6-chloro-1,5-naphthyridin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 122552575
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
CID 118223893
3-hydrazinylpiperidine-1-carboxylic acid
CID 126736285
(3R)-3-(cyclopentylamino)piperidine-1-carboxylic acid
CID 69317437
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
CID 155341641
3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
CID 112579341

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid?
The IUPAC name of 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid (CID 170309032) is 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid.
What is the SMILES notation for 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid?
The canonical SMILES for 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid is Nc1cccc(Cl)c1NC1CCCCN(C(=O)O)C1.
What is the InChIKey of 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid?
The InChIKey is PIVUXICEEPLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-10-5-3-6-11(15)12(10)16-9-4-1-2-7-17(8-9)13(18)19/h3,5-6,9,16H,1-2,4,7-8,15H2,(H,18,19).
What are the key properties of 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid?
3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid has a molecular weight of 283.76 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chloroanilino)azepane-1-carboxylic acid is sourced from PubChem (CID 170309032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).