N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine

C17H31N — CID 113374690

IUPACN-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
SMILESC#CCCCC1CC(C(C)C)CCC1CNCC
InChIInChI=1S/C17H31N/c1-5-7-8-9-16-12-15(14(3)4)10-11-17(16)13-18-6-2/h1,14-18H,6-13H2,2-4H3
InChIKeyPWORCTKZHIQDMU-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.09
Rot. Bonds7

About N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine

N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine (PubChem CID 113374690) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
PubChem CID113374690
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
SMILESC#CCCCC1CC(C(C)C)CCC1CNCC
InChIInChI=1S/C17H31N/c1-5-7-8-9-16-12-15(14(3)4)10-11-17(16)13-18-6-2/h1,14-18H,6-13H2,2-4H3
InChIKeyPWORCTKZHIQDMU-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine (CID 113374690) is N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine is C#CCCCC1CC(C(C)C)CCC1CNCC.
What is the InChIKey of N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The InChIKey is PWORCTKZHIQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-5-7-8-9-16-12-15(14(3)4)10-11-17(16)13-18-6-2/h1,14-18H,6-13H2,2-4H3.
What are the key properties of N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine has a molecular weight of 249.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 113374690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).