[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine

C14H20N2 — CID 123138434

IUPAC[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine
SMILESNCC1=CCCC(C2=CCC=CC=N2)CC1
InChIInChI=1S/C14H20N2/c15-11-12-5-4-6-13(9-8-12)14-7-2-1-3-10-16-14/h1,3,5,7,10,13H,2,4,6,8-9,11,15H2
InChIKeyXIFAZUBNSIYUND-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.98
Rot. Bonds2

About [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine

[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine (PubChem CID 123138434) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine.

Molecular Properties

Compound Name[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine
PubChem CID123138434
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine
SMILESNCC1=CCCC(C2=CCC=CC=N2)CC1
InChIInChI=1S/C14H20N2/c15-11-12-5-4-6-13(9-8-12)14-7-2-1-3-10-16-14/h1,3,5,7,10,13H,2,4,6,8-9,11,15H2
InChIKeyXIFAZUBNSIYUND-UHFFFAOYSA-N
XLogP2.98
TPSA38.38 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-Dihydropyridin-6-yl)ethyl]cyclohex-2-en-1-amine
CID 71161848
(2E)-2-(ethylideneamino)-5-methylnona-2,8-dien-4-amine
CID 89503499
3-methyl-2-(3-methylheptyl)-4H-azepine
CID 90756270
(7-butan-2-yl-8H-cyclohepta[b]pyridin-4-yl)methanamine
CID 91524962
4-Methyl-2-undecan-6-ylazepin-4-amine
CID 145566945
(3E)-8-ethyl-4-(ethylideneamino)-2-iminodeca-3,9-dien-3-amine
CID 146366972

Frequently Asked Questions

What is the IUPAC name of [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine?
The IUPAC name of [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine (CID 123138434) is [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine.
What is the SMILES notation for [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine?
The canonical SMILES for [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine is NCC1=CCCC(C2=CCC=CC=N2)CC1.
What is the InChIKey of [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine?
The InChIKey is XIFAZUBNSIYUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c15-11-12-5-4-6-13(9-8-12)14-7-2-1-3-10-16-14/h1,3,5,7,10,13H,2,4,6,8-9,11,15H2.
What are the key properties of [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine?
[5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine has a molecular weight of 216.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4H-azepin-2-yl)cyclohepten-1-yl]methanamine is sourced from PubChem (CID 123138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).