N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine

C16H28N2 — CID 66415588

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
SMILESCCn1ccc(CNCCC2CCC(C)CC2)c1
InChIInChI=1S/C16H28N2/c1-3-18-11-9-16(13-18)12-17-10-8-15-6-4-14(2)5-7-15/h9,11,13-15,17H,3-8,10,12H2,1-2H3
InChIKeyMCVSDMOTCURUPG-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.81
Rot. Bonds6

About N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine

N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine (PubChem CID 66415588) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
PubChem CID66415588
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
SMILESCCn1ccc(CNCCC2CCC(C)CC2)c1
InChIInChI=1S/C16H28N2/c1-3-18-11-9-16(13-18)12-17-10-8-15-6-4-14(2)5-7-15/h9,11,13-15,17H,3-8,10,12H2,1-2H3
InChIKeyMCVSDMOTCURUPG-UHFFFAOYSA-N
XLogP3.81
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine (CID 66415588) is N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine is CCn1ccc(CNCCC2CCC(C)CC2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The InChIKey is MCVSDMOTCURUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-18-11-9-16(13-18)12-17-10-8-15-6-4-14(2)5-7-15/h9,11,13-15,17H,3-8,10,12H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine?
N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine has a molecular weight of 248.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine is sourced from PubChem (CID 66415588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).