4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine

C26H30N2 — CID 10133760

IUPAC4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine
SMILESCc1ccc(CNCCCCN2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C26H30N2/c1-21-12-14-22(15-13-21)20-27-18-6-7-19-28-25-10-4-2-8-23(25)16-17-24-9-3-5-11-26(24)28/h2-5,8-15,27H,6-7,16-20H2,1H3
InChIKeyDOQHXEJJRIQESH-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.80
Rot. Bonds7

About 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine

4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine (PubChem CID 10133760) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine
PubChem CID10133760
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine
SMILESCc1ccc(CNCCCCN2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C26H30N2/c1-21-12-14-22(15-13-21)20-27-18-6-7-19-28-25-10-4-2-8-23(25)16-17-24-9-3-5-11-26(24)28/h2-5,8-15,27H,6-7,16-20H2,1H3
InChIKeyDOQHXEJJRIQESH-UHFFFAOYSA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
CID 158973219
3-(2-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-ol
CID 23287877
N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
CID 29275975
CID 119078430
CID 119078430
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
CID 20657928
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine (CID 10133760) is 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine is Cc1ccc(CNCCCCN2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine?
The InChIKey is DOQHXEJJRIQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2/c1-21-12-14-22(15-13-21)20-27-18-6-7-19-28-25-10-4-2-8-23(25)16-17-24-9-3-5-11-26(24)28/h2-5,8-15,27H,6-7,16-20H2,1H3.
What are the key properties of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine?
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine has a molecular weight of 370.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 10133760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).