N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C23H31ClN2O — CID 13012151

IUPACN-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc(OCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H30N2O.ClH/c1-19(25-23-12-6-3-7-17-24-23)21-13-15-22(16-14-21)26-18-8-11-20-9-4-2-5-10-20;/h2,4-5,9-10,13-16,19H,3,6-8,11-12,17-18H2,1H3,(H,24,25);1H
InChIKeyPAMOSJKUUIHUQP-UHFFFAOYSA-N
MW386.97 g/mol
LogP5.74
Rot. Bonds7

About N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 13012151) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID13012151
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC NameN-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc(OCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H30N2O.ClH/c1-19(25-23-12-6-3-7-17-24-23)21-13-15-22(16-14-21)26-18-8-11-20-9-4-2-5-10-20;/h2,4-5,9-10,13-16,19H,3,6-8,11-12,17-18H2,1H3,(H,24,25);1H
InChIKeyPAMOSJKUUIHUQP-UHFFFAOYSA-N
XLogP5.74
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride with MolForge

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81370327
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81352766
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
CID 54804632
N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508337
N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 23220832
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid
CID 45052898
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 13012151) is N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(NC1=NCCCCC1)c1ccc(OCCCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is PAMOSJKUUIHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.ClH/c1-19(25-23-12-6-3-7-17-24-23)21-13-15-22(16-14-21)26-18-8-11-20-9-4-2-5-10-20;/h2,4-5,9-10,13-16,19H,3,6-8,11-12,17-18H2,1H3,(H,24,25);1H.
What are the key properties of N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 386.97 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 13012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).