N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine

C21H41N — CID 91323601

IUPACN-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine
SMILESC=C(CNCCC(C)C(C)CC)C(C)C1(CCCC)CCC1
InChIInChI=1S/C21H41N/c1-7-9-12-21(13-10-14-21)20(6)19(5)16-22-15-11-18(4)17(3)8-2/h17-18,20,22H,5,7-16H2,1-4,6H3
InChIKeyFKNWIQSADOZAOG-UHFFFAOYSA-N
MW307.57 g/mol
LogP6.20
Rot. Bonds12

About N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine

N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine (PubChem CID 91323601) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine.

Molecular Properties

Compound NameN-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine
PubChem CID91323601
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC NameN-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine
SMILESC=C(CNCCC(C)C(C)CC)C(C)C1(CCCC)CCC1
InChIInChI=1S/C21H41N/c1-7-9-12-21(13-10-14-21)20(6)19(5)16-22-15-11-18(4)17(3)8-2/h17-18,20,22H,5,7-16H2,1-4,6H3
InChIKeyFKNWIQSADOZAOG-UHFFFAOYSA-N
XLogP6.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine?
The IUPAC name of N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine (CID 91323601) is N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine.
What is the SMILES notation for N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine?
The canonical SMILES for N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine is C=C(CNCCC(C)C(C)CC)C(C)C1(CCCC)CCC1.
What is the InChIKey of N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine?
The InChIKey is FKNWIQSADOZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N/c1-7-9-12-21(13-10-14-21)20(6)19(5)16-22-15-11-18(4)17(3)8-2/h17-18,20,22H,5,7-16H2,1-4,6H3.
What are the key properties of N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine?
N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine has a molecular weight of 307.57 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-butylcyclobutyl)-2-methylidenebutyl]-3,4-dimethylhexan-1-amine is sourced from PubChem (CID 91323601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).