(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone

C16H23ClN2O — CID 115930560

IUPAC(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccc(N)c2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-2-5-12-6-4-10-19(11-9-12)16(20)13-7-3-8-14(18)15(13)17/h3,7-8,12H,2,4-6,9-11,18H2,1H3
InChIKeyKWHFKGFVSMMRMX-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.96
Rot. Bonds3

About (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone

(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 115930560) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
PubChem CID115930560
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccc(N)c2Cl)CC1
InChIInChI=1S/C16H23ClN2O/c1-2-5-12-6-4-10-19(11-9-12)16(20)13-7-3-8-14(18)15(13)17/h3,7-8,12H,2,4-6,9-11,18H2,1H3
InChIKeyKWHFKGFVSMMRMX-UHFFFAOYSA-N
XLogP3.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-chlorophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 115930393
(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107185271
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
CID 107121117
(3-amino-2-chlorophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 112576020
(3-amino-2-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 115930537
(2-hydrazinylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 62243173
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(4-propylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62850423
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone (CID 115930560) is (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cccc(N)c2Cl)CC1.
What is the InChIKey of (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is KWHFKGFVSMMRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-2-5-12-6-4-10-19(11-9-12)16(20)13-7-3-8-14(18)15(13)17/h3,7-8,12H,2,4-6,9-11,18H2,1H3.
What are the key properties of (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone?
(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 294.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 115930560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).