N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine

C17H31N — CID 104813992

IUPACN-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine
SMILESCC#CCCC1CC(C)(C)CCC1CNC(C)C
InChIInChI=1S/C17H31N/c1-6-7-8-9-15-12-17(4,5)11-10-16(15)13-18-14(2)3/h14-16,18H,8-13H2,1-5H3
InChIKeyUHVZHKYIWYCEJB-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.23
Rot. Bonds5

About N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine

N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine (PubChem CID 104813992) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine
PubChem CID104813992
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine
SMILESCC#CCCC1CC(C)(C)CCC1CNC(C)C
InChIInChI=1S/C17H31N/c1-6-7-8-9-15-12-17(4,5)11-10-16(15)13-18-14(2)3/h14-16,18H,8-13H2,1-5H3
InChIKeyUHVZHKYIWYCEJB-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine?
The IUPAC name of N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine (CID 104813992) is N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine is CC#CCCC1CC(C)(C)CCC1CNC(C)C.
What is the InChIKey of N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine?
The InChIKey is UHVZHKYIWYCEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-6-7-8-9-15-12-17(4,5)11-10-16(15)13-18-14(2)3/h14-16,18H,8-13H2,1-5H3.
What are the key properties of N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine?
N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine has a molecular weight of 249.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-dimethyl-2-pent-3-ynylcyclohexyl)methyl]propan-2-amine is sourced from PubChem (CID 104813992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).