4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline

C18H22N2O — CID 129389241

IUPAC4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
SMILESCOc1ccc2c(c1)[C@H](c1ccc(N)cc1)CN(C)CC2
InChIInChI=1S/C18H22N2O/c1-20-10-9-14-5-8-16(21-2)11-17(14)18(12-20)13-3-6-15(19)7-4-13/h3-8,11,18H,9-10,12,19H2,1-2H3/t18-/m0/s1
InChIKeyLHFHTIGSEYMRAC-SFHVURJKSA-N
MW282.39 g/mol
LogP2.90
Rot. Bonds2

About 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline

4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline (PubChem CID 129389241) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline.

Molecular Properties

Compound Name4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
PubChem CID129389241
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
SMILESCOc1ccc2c(c1)[C@H](c1ccc(N)cc1)CN(C)CC2
InChIInChI=1S/C18H22N2O/c1-20-10-9-14-5-8-16(21-2)11-17(14)18(12-20)13-3-6-15(19)7-4-13/h3-8,11,18H,9-10,12,19H2,1-2H3/t18-/m0/s1
InChIKeyLHFHTIGSEYMRAC-SFHVURJKSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 68734998
4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536854
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536846
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
(3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) N-ethylcarbamate
CID 70617943
3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrochloride
CID 45262761
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995793
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline?
The IUPAC name of 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline (CID 129389241) is 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline.
What is the SMILES notation for 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline?
The canonical SMILES for 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline is COc1ccc2c(c1)[C@H](c1ccc(N)cc1)CN(C)CC2.
What is the InChIKey of 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline?
The InChIKey is LHFHTIGSEYMRAC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O/c1-20-10-9-14-5-8-16(21-2)11-17(14)18(12-20)13-3-6-15(19)7-4-13/h3-8,11,18H,9-10,12,19H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline?
4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline has a molecular weight of 282.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline is sourced from PubChem (CID 129389241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).