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

C13H18N2 — CID 15406765

IUPAC2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(Cc2ccccc2)CCCC1
InChIInChI=1S/C13H18N2/c14-13-9-5-4-8-12(15-13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15)
InChIKeyBTHHYBDWOMEVCC-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.53
Rot. Bonds2

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

2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 15406765) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID15406765
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(Cc2ccccc2)CCCC1
InChIInChI=1S/C13H18N2/c14-13-9-5-4-8-12(15-13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15)
InChIKeyBTHHYBDWOMEVCC-UHFFFAOYSA-N
XLogP2.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 15406765) is 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(Cc2ccccc2)CCCC1.
What is the InChIKey of 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is BTHHYBDWOMEVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c14-13-9-5-4-8-12(15-13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,14,15).
What are the key properties of 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 202.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 15406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).