N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H20N2 — CID 4083354

IUPACN-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16)
InChIKeyGIXPHAOUKLITDB-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.31
Rot. Bonds2

About N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 4083354) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID4083354
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC NameN-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16)
InChIKeyGIXPHAOUKLITDB-UHFFFAOYSA-N
XLogP3.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 4083354) is N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(NC1=NCCCCC1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is GIXPHAOUKLITDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16).
What are the key properties of N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 216.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 4083354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).