(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C17H17ClN2O — CID 115540672

IUPAC(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESNc1c(Cl)cccc1C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2O/c18-15-9-3-8-14(16(15)19)17(21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11,19H2
InChIKeySQJZRSPSFROROY-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.51
Rot. Bonds1

About (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 115540672) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID115540672
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESNc1c(Cl)cccc1C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2O/c18-15-9-3-8-14(16(15)19)17(21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11,19H2
InChIKeySQJZRSPSFROROY-UHFFFAOYSA-N
XLogP3.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.51
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

(2-amino-6-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63658830
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63155033
4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888142
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(2-amino-5-fluorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63154945
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)phenoxy]acetamide
CID 119125116
1-(2-chlorobenzoyl)azepan-4-one
CID 84581173
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
1-(3-chloro-2-methylbenzoyl)piperidin-3-one
CID 107096876
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(2-fluoro-6-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 104917485

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 115540672) is (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is Nc1c(Cl)cccc1C(=O)N1CCCc2ccccc2C1.
What is the InChIKey of (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is SQJZRSPSFROROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-15-9-3-8-14(16(15)19)17(21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11,19H2.
What are the key properties of (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 300.79 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 115540672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).