3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine

C19H23ClN2 — CID 102077746

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
SMILESCCNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-2-21-12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14,21H,2,5,8-9,12-13H2,1H3
InChIKeyLYWFVUGKGPTUMJ-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.58
Rot. Bonds5

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine (PubChem CID 102077746) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
PubChem CID102077746
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
SMILESCCNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-2-21-12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14,21H,2,5,8-9,12-13H2,1H3
InChIKeyLYWFVUGKGPTUMJ-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.58
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
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
CID 166592657
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine (CID 102077746) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine is CCNCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine?
The InChIKey is LYWFVUGKGPTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-2-21-12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14,21H,2,5,8-9,12-13H2,1H3.
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine has a molecular weight of 314.86 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 102077746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).