1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine

C13H18N2 — CID 63181730

IUPAC1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CCCc2ccccc2C1
InChIInChI=1S/C13H18N2/c1-2-13(14)15-9-5-8-11-6-3-4-7-12(11)10-15/h3-4,6-7,14H,2,5,8-10H2,1H3/b14-13+
InChIKeyXJNSDZZXHDZDTO-BUHFOSPRSA-N
MW202.30 g/mol
LogP2.82
Rot. Bonds1

About 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine

1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine (PubChem CID 63181730) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
PubChem CID63181730
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CCCc2ccccc2C1
InChIInChI=1S/C13H18N2/c1-2-13(14)15-9-5-8-11-6-3-4-7-12(11)10-15/h3-4,6-7,14H,2,5,8-10H2,1H3/b14-13+
InChIKeyXJNSDZZXHDZDTO-BUHFOSPRSA-N
XLogP2.82
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)propan-1-imine
CID 63176539
2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
CID 63181790
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 18709604
1-(1,3-dihydroisoindol-2-yl)ethanimine
CID 63173351
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
(1S)-1-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]propan-1-ol
CID 103960120
N'-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 63153322
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
methyl 1,3-dihydroisoindole-2-carboximidate
CID 119090044
2-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-ol
CID 115873061

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine?
The IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine (CID 63181730) is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine.
What is the SMILES notation for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine?
The canonical SMILES for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine is [H]/N=C(\CC)N1CCCc2ccccc2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine?
The InChIKey is XJNSDZZXHDZDTO-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-13(14)15-9-5-8-11-6-3-4-7-12(11)10-15/h3-4,6-7,14H,2,5,8-10H2,1H3/b14-13+.
What are the key properties of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine?
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine has a molecular weight of 202.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine is sourced from PubChem (CID 63181730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).