2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine

C18H28N2 — CID 66418374

IUPAC2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
SMILESCCN(CC1Cc2ccccc21)C1CCCCC1CN
InChIInChI=1S/C18H28N2/c1-2-20(18-10-6-4-8-15(18)12-19)13-16-11-14-7-3-5-9-17(14)16/h3,5,7,9,15-16,18H,2,4,6,8,10-13,19H2,1H3
InChIKeyZQHZYBXFEDAKJQ-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.17
Rot. Bonds5

About 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine

2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine (PubChem CID 66418374) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
PubChem CID66418374
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
SMILESCCN(CC1Cc2ccccc21)C1CCCCC1CN
InChIInChI=1S/C18H28N2/c1-2-20(18-10-6-4-8-15(18)12-19)13-16-11-14-7-3-5-9-17(14)16/h3,5,7,9,15-16,18H,2,4,6,8,10-13,19H2,1H3
InChIKeyZQHZYBXFEDAKJQ-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine?
The IUPAC name of 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine (CID 66418374) is 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine?
The canonical SMILES for 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine is CCN(CC1Cc2ccccc21)C1CCCCC1CN.
What is the InChIKey of 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine?
The InChIKey is ZQHZYBXFEDAKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-20(18-10-6-4-8-15(18)12-19)13-16-11-14-7-3-5-9-17(14)16/h3,5,7,9,15-16,18H,2,4,6,8,10-13,19H2,1H3.
What are the key properties of 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine?
2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 66418374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).