N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine

C16H31N — CID 81030656

IUPACN-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
SMILESCCCCC1CC(C)(C)CCC1CNC1CC1
InChIInChI=1S/C16H31N/c1-4-5-6-13-11-16(2,3)10-9-14(13)12-17-15-7-8-15/h13-15,17H,4-12H2,1-3H3
InChIKeyQQOALQOCWFWFEI-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.37
Rot. Bonds6

About N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine

N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine (PubChem CID 81030656) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
PubChem CID81030656
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC NameN-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
SMILESCCCCC1CC(C)(C)CCC1CNC1CC1
InChIInChI=1S/C16H31N/c1-4-5-6-13-11-16(2,3)10-9-14(13)12-17-15-7-8-15/h13-15,17H,4-12H2,1-3H3
InChIKeyQQOALQOCWFWFEI-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine (CID 81030656) is N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine is CCCCC1CC(C)(C)CCC1CNC1CC1.
What is the InChIKey of N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine?
The InChIKey is QQOALQOCWFWFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-4-5-6-13-11-16(2,3)10-9-14(13)12-17-15-7-8-15/h13-15,17H,4-12H2,1-3H3.
What are the key properties of N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine?
N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine has a molecular weight of 237.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine is sourced from PubChem (CID 81030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).