ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

C21H30N2 — CID 143044158

IUPACethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESCC.c1ccc(CCCNc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C19H24N2.C2H6/c1-2-5-16(6-3-1)7-4-12-21-19-9-8-17-10-13-20-14-11-18(17)15-19;1-2/h1-3,5-6,8-9,15,20-21H,4,7,10-14H2;1-2H3
InChIKeyKJQGWINUUGQWNS-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.45
Rot. Bonds5

About ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (PubChem CID 143044158) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.

Molecular Properties

Compound Nameethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
PubChem CID143044158
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Nameethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESCC.c1ccc(CCCNc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C19H24N2.C2H6/c1-2-5-16(6-3-1)7-4-12-21-19-9-8-17-10-13-20-14-11-18(17)15-19;1-2/h1-3,5-6,8-9,15,20-21H,4,7,10-14H2;1-2H3
InChIKeyKJQGWINUUGQWNS-UHFFFAOYSA-N
XLogP4.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
CID 44536218
N-(4,4-dimethylpentyl)-2,3-dihydro-1H-inden-5-amine
CID 114209369
N-(3-phenoxypropyl)-2,3-dihydro-1H-inden-5-amine
CID 60679696
N-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,3-diamine
CID 115197636
3-(3-phenylpropylamino)phenol
CID 28722963
N-(4-phenylbutyl)naphthalen-2-amine
CID 114333200
1-N-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,4-diamine
CID 115205117
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
4-[2-(diethylamino)ethyl]-N-(3-phenylpropyl)aniline
CID 83963050
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
N-[3-(3-phenylpropylamino)phenyl]acetamide
CID 3022474

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The IUPAC name of ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (CID 143044158) is ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.
What is the SMILES notation for ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The canonical SMILES for ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is CC.c1ccc(CCCNc2ccc3c(c2)CCNCC3)cc1.
What is the InChIKey of ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The InChIKey is KJQGWINUUGQWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2.C2H6/c1-2-5-16(6-3-1)7-4-12-21-19-9-8-17-10-13-20-14-11-18(17)15-19;1-2/h1-3,5-6,8-9,15,20-21H,4,7,10-14H2;1-2H3.
What are the key properties of ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine has a molecular weight of 310.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is sourced from PubChem (CID 143044158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).