2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile

C25H29N3 — CID 42795120

IUPAC2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)CC(C)C
InChIInChI=1S/C25H29N3/c1-20(2)16-27(17-24-12-7-6-10-22(24)15-26)19-25-13-8-14-28(25)18-23-11-5-4-9-21(23)3/h4-14,20H,16-19H2,1-3H3
InChIKeyPVJIMDBXCBSCHJ-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.37
Rot. Bonds8

About 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile

2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile (PubChem CID 42795120) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
PubChem CID42795120
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC Name2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)CC(C)C
InChIInChI=1S/C25H29N3/c1-20(2)16-27(17-24-12-7-6-10-22(24)15-26)19-25-13-8-14-28(25)18-23-11-5-4-9-21(23)3/h4-14,20H,16-19H2,1-3H3
InChIKeyPVJIMDBXCBSCHJ-UHFFFAOYSA-N
XLogP5.37
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
CID 7261694
3-methyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 42794839
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 7419693
(2R)-1-[benzyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 7409827
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
CID 42795097
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
CID 42795180

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile (CID 42795120) is 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)CC(C)C.
What is the InChIKey of 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The InChIKey is PVJIMDBXCBSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3/c1-20(2)16-27(17-24-12-7-6-10-22(24)15-26)19-25-13-8-14-28(25)18-23-11-5-4-9-21(23)3/h4-14,20H,16-19H2,1-3H3.
What are the key properties of 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile has a molecular weight of 371.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 42795120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).