7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C21H21ClN2 — CID 66706820

IUPAC7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc2ccccc2c1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H21ClN2/c1-24(18-8-6-15-4-2-3-5-17(15)14-18)21-19-11-13-23-12-10-16(19)7-9-20(21)22/h2-9,14,23H,10-13H2,1H3
InChIKeyJKOKNCBRNLKDEM-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.95
Rot. Bonds2

About 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706820) has the molecular formula C21H21ClN2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706820
Molecular FormulaC21H21ClN2
Molecular Weight336.87 g/mol
Exact Mass336.14
IUPAC Name7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc2ccccc2c1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H21ClN2/c1-24(18-8-6-15-4-2-3-5-17(15)14-18)21-19-11-13-23-12-10-16(19)7-9-20(21)22/h2-9,14,23H,10-13H2,1H3
InChIKeyJKOKNCBRNLKDEM-UHFFFAOYSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706820) is 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CN(c1ccc2ccccc2c1)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is JKOKNCBRNLKDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2/c1-24(18-8-6-15-4-2-3-5-17(15)14-18)21-19-11-13-23-12-10-16(19)7-9-20(21)22/h2-9,14,23H,10-13H2,1H3.
What are the key properties of 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 336.87 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-N-naphthalen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).