N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine

C18H25N — CID 62338995

IUPACN-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine
SMILESCCC1CCC(CNCC#Cc2ccccc2)CC1
InChIInChI=1S/C18H25N/c1-2-16-10-12-18(13-11-16)15-19-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,2,10-15H2,1H3
InChIKeyGRMDFMXMGHYQPO-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine

N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine (PubChem CID 62338995) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine
PubChem CID62338995
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC NameN-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine
SMILESCCC1CCC(CNCC#Cc2ccccc2)CC1
InChIInChI=1S/C18H25N/c1-2-16-10-12-18(13-11-16)15-19-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,2,10-15H2,1H3
InChIKeyGRMDFMXMGHYQPO-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.84
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-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine (CID 62338995) is N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine is CCC1CCC(CNCC#Cc2ccccc2)CC1.
What is the InChIKey of N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is GRMDFMXMGHYQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-2-16-10-12-18(13-11-16)15-19-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,2,10-15H2,1H3.
What are the key properties of N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine?
N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 255.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 62338995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).