N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine

C16H24N2 — CID 65070385

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine
SMILESCN1CCCC(NCC2Cc3ccccc32)CC1
InChIInChI=1S/C16H24N2/c1-18-9-4-6-15(8-10-18)17-12-14-11-13-5-2-3-7-16(13)14/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3
InChIKeyPNVMJBJMGKTDGQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.40
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine (PubChem CID 65070385) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine
PubChem CID65070385
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine
SMILESCN1CCCC(NCC2Cc3ccccc32)CC1
InChIInChI=1S/C16H24N2/c1-18-9-4-6-15(8-10-18)17-12-14-11-13-5-2-3-7-16(13)14/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3
InChIKeyPNVMJBJMGKTDGQ-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine (CID 65070385) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine is CN1CCCC(NCC2Cc3ccccc32)CC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine?
The InChIKey is PNVMJBJMGKTDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-18-9-4-6-15(8-10-18)17-12-14-11-13-5-2-3-7-16(13)14/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine has a molecular weight of 244.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine is sourced from PubChem (CID 65070385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).