1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile

C17H27N3 — CID 103202851

IUPAC1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCC1CCC(C(C)C)C(NCc2cc(C#N)n(C)c2)C1
InChIInChI=1S/C17H27N3/c1-12(2)16-6-5-13(3)7-17(16)19-10-14-8-15(9-18)20(4)11-14/h8,11-13,16-17,19H,5-7,10H2,1-4H3
InChIKeyZWFWROLFSBPMMT-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.45
Rot. Bonds4

About 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 103202851) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID103202851
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCC1CCC(C(C)C)C(NCc2cc(C#N)n(C)c2)C1
InChIInChI=1S/C17H27N3/c1-12(2)16-6-5-13(3)7-17(16)19-10-14-8-15(9-18)20(4)11-14/h8,11-13,16-17,19H,5-7,10H2,1-4H3
InChIKeyZWFWROLFSBPMMT-UHFFFAOYSA-N
XLogP3.45
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202738
1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203405
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203012
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
5-methyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 43080707
4-[(5-methyl-2-propan-2-ylcyclohexyl)amino]butanenitrile
CID 115976292
N-[(2,6-dichlorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43710184
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 43710039
N-[(2,6-difluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43710127
cis-(2R,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynylcyclohexan-1-amine
CID 130962040
5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 60960720

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile (CID 103202851) is 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile is CC1CCC(C(C)C)C(NCc2cc(C#N)n(C)c2)C1.
What is the InChIKey of 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is ZWFWROLFSBPMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-12(2)16-6-5-13(3)7-17(16)19-10-14-8-15(9-18)20(4)11-14/h8,11-13,16-17,19H,5-7,10H2,1-4H3.
What are the key properties of 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103202851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).