4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline

C18H22N2 — CID 58536854

IUPAC4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
SMILESCc1ccc2c(c1)C(c1ccc(N)cc1)CN(C)CC2
InChIInChI=1S/C18H22N2/c1-13-3-4-15-9-10-20(2)12-18(17(15)11-13)14-5-7-16(19)8-6-14/h3-8,11,18H,9-10,12,19H2,1-2H3
InChIKeyWMKKYGXZTUQELO-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.20
Rot. Bonds1

About 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline

4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline (PubChem CID 58536854) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline.

Molecular Properties

Compound Name4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
PubChem CID58536854
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
SMILESCc1ccc2c(c1)C(c1ccc(N)cc1)CN(C)CC2
InChIInChI=1S/C18H22N2/c1-13-3-4-15-9-10-20(2)12-18(17(15)11-13)14-5-7-16(19)8-6-14/h3-8,11,18H,9-10,12,19H2,1-2H3
InChIKeyWMKKYGXZTUQELO-UHFFFAOYSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The IUPAC name of 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline (CID 58536854) is 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline.
What is the SMILES notation for 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The canonical SMILES for 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline is Cc1ccc2c(c1)C(c1ccc(N)cc1)CN(C)CC2.
What is the InChIKey of 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The InChIKey is WMKKYGXZTUQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-13-3-4-15-9-10-20(2)12-18(17(15)11-13)14-5-7-16(19)8-6-14/h3-8,11,18H,9-10,12,19H2,1-2H3.
What are the key properties of 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline has a molecular weight of 266.39 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline is sourced from PubChem (CID 58536854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).