(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C18H19ClN2O — CID 10495509

IUPAC(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O/c1-12-10-15(20)6-7-16(12)18(22)21-9-3-2-4-13-11-14(19)5-8-17(13)21/h5-8,10-11H,2-4,9,20H2,1H3
InChIKeyUCIKIAKPLKSIGJ-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.21
Rot. Bonds1

About (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10495509) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10495509
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O/c1-12-10-15(20)6-7-16(12)18(22)21-9-3-2-4-13-11-14(19)5-8-17(13)21/h5-8,10-11H,2-4,9,20H2,1H3
InChIKeyUCIKIAKPLKSIGJ-UHFFFAOYSA-N
XLogP4.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.21
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

Mozavaptan
CID 119369
Opc 51803
CID 3038506
Mozavaptan Hydrochloride
CID 636389
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
4-[(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 164610864
3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
CID 146018272
Benzazepine derivative, 14
CID 19607928
Benzazepine derivative, 13a
CID 22716047
Benzazepine derivative, 17
CID 44520887
Benzazepine derivative, 15
CID 44520888
Benzazepine derivative, 16
CID 44520889
Benzazepine derivative, 18
CID 44520890

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10495509) is (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is Cc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21.
What is the InChIKey of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is UCIKIAKPLKSIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-12-10-15(20)6-7-16(12)18(22)21-9-3-2-4-13-11-14(19)5-8-17(13)21/h5-8,10-11H,2-4,9,20H2,1H3.
What are the key properties of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 314.82 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10495509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).