N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C13H19ClN2 — CID 6602838

IUPACN-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.c1ccc(CNC2=NCCCCC2)cc1
InChIInChI=1S/C13H18N2.ClH/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13;/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,15);1H
InChIKeyYHFSYEYYPRQZIC-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.17
Rot. Bonds2

About N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 6602838) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID6602838
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC NameN-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.c1ccc(CNC2=NCCCCC2)cc1
InChIInChI=1S/C13H18N2.ClH/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13;/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,15);1H
InChIKeyYHFSYEYYPRQZIC-UHFFFAOYSA-N
XLogP3.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 33273
2-(3-methylphenyl)-4,5-dihydro-1H-imidazole
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2-(4-methylphenyl)-4,5-dihydro-1H-imidazole
CID 231469
2-Phenyl-1,4,5,6-tetrahydropyrimidine
CID 408156
1H-Imidazole, 4,5-dihydro-5-methyl-2-phenyl-
CID 70319
1-Phenyl-1-(piperidin-1-yl)methanimine--hydrogen chloride (1/1)
CID 361542
2H-Azepin-7-amine, 3,4,5,6-tetrahydro-N-(phenylmethyl)-
CID 81501
n-Benzylacetamidine
CID 445678

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 6602838) is N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is Cl.c1ccc(CNC2=NCCCCC2)cc1.
What is the InChIKey of N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is YHFSYEYYPRQZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.ClH/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13;/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,15);1H.
What are the key properties of N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 238.76 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 6602838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).