4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile

C14H21N3 — CID 103202700

IUPAC4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCC2CCCCC2)cc1C#N
InChIInChI=1S/C14H21N3/c1-17-11-13(7-14(17)8-15)10-16-9-12-5-3-2-4-6-12/h7,11-12,16H,2-6,9-10H2,1H3
InChIKeySOSSHWSIENBBFQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.57
Rot. Bonds4

About 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202700) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202700
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCC2CCCCC2)cc1C#N
InChIInChI=1S/C14H21N3/c1-17-11-13(7-14(17)8-15)10-16-9-12-5-3-2-4-6-12/h7,11-12,16H,2-6,9-10H2,1H3
InChIKeySOSSHWSIENBBFQ-UHFFFAOYSA-N
XLogP2.57
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202700) is 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNCC2CCCCC2)cc1C#N.
What is the InChIKey of 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is SOSSHWSIENBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-17-11-13(7-14(17)8-15)10-16-9-12-5-3-2-4-6-12/h7,11-12,16H,2-6,9-10H2,1H3.
What are the key properties of 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).