N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H18N2O — CID 2309930

IUPACN-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C13H18N2O/c1-16-12-7-5-6-11(10-12)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyASLXWGDYFXXKLG-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.08
Rot. Bonds2

About N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2309930) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2309930
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C13H18N2O/c1-16-12-7-5-6-11(10-12)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyASLXWGDYFXXKLG-UHFFFAOYSA-N
XLogP3.08
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2309930) is N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is COc1cccc(NC2=NCCCCC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ASLXWGDYFXXKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-12-7-5-6-11(10-12)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15).
What are the key properties of N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 218.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2309930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).