N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C18H23ClN2 — CID 90679430

IUPACN-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C18H22N2.ClH/c1-14(20-18-12-3-2-6-13-19-18)16-11-7-9-15-8-4-5-10-17(15)16;/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,19,20);1H
InChIKeyMHAGFDAZBGXEAZ-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.88
Rot. Bonds2

About N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 90679430) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID90679430
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC NameN-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C18H22N2.ClH/c1-14(20-18-12-3-2-6-13-19-18)16-11-7-9-15-8-4-5-10-17(15)16;/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,19,20);1H
InChIKeyMHAGFDAZBGXEAZ-UHFFFAOYSA-N
XLogP4.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 90679430) is N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(NC1=NCCCCC1)c1cccc2ccccc12.Cl.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is MHAGFDAZBGXEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2.ClH/c1-14(20-18-12-3-2-6-13-19-18)16-11-7-9-15-8-4-5-10-17(15)16;/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,19,20);1H.
What are the key properties of N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 302.85 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 90679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).