N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine

C18H36N2 — CID 155694685

IUPACN-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine
SMILESC=CCC(CCCC)NCC1CCC(CN)CCC1C
InChIInChI=1S/C18H36N2/c1-4-6-8-18(7-5-2)20-14-17-12-11-16(13-19)10-9-15(17)3/h5,15-18,20H,2,4,6-14,19H2,1,3H3
InChIKeyULDYSRKVKSLKQD-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.11
Rot. Bonds9

About N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine

N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine (PubChem CID 155694685) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine
PubChem CID155694685
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC NameN-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine
SMILESC=CCC(CCCC)NCC1CCC(CN)CCC1C
InChIInChI=1S/C18H36N2/c1-4-6-8-18(7-5-2)20-14-17-12-11-16(13-19)10-9-15(17)3/h5,15-18,20H,2,4,6-14,19H2,1,3H3
InChIKeyULDYSRKVKSLKQD-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine?
The IUPAC name of N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine (CID 155694685) is N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine.
What is the SMILES notation for N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine?
The canonical SMILES for N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine is C=CCC(CCCC)NCC1CCC(CN)CCC1C.
What is the InChIKey of N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine?
The InChIKey is ULDYSRKVKSLKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-4-6-8-18(7-5-2)20-14-17-12-11-16(13-19)10-9-15(17)3/h5,15-18,20H,2,4,6-14,19H2,1,3H3.
What are the key properties of N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine?
N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine has a molecular weight of 280.50 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine is sourced from PubChem (CID 155694685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).