1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile

C18H17N3 — CID 115584985

IUPAC1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc3ccccc3c2)cc(C#N)n1C
InChIInChI=1S/C18H17N3/c1-13-16(10-18(11-19)21(13)2)12-20-17-8-7-14-5-3-4-6-15(14)9-17/h3-10,20H,12H2,1-2H3
InChIKeyYARHJZXPPJXIHK-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.97
Rot. Bonds3

About 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 115584985) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
PubChem CID115584985
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc3ccccc3c2)cc(C#N)n1C
InChIInChI=1S/C18H17N3/c1-13-16(10-18(11-19)21(13)2)12-20-17-8-7-14-5-3-4-6-15(14)9-17/h3-10,20H,12H2,1-2H3
InChIKeyYARHJZXPPJXIHK-UHFFFAOYSA-N
XLogP3.97
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
4-[(1H-indazol-5-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 75389926
1,5-dimethyl-4-[[[(1R)-1-naphthalen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 41272010
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
CID 75432402
N-[(2,4,5-trimethylphenyl)methyl]naphthalen-2-amine
CID 43780291
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
CID 115743491

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile (CID 115584985) is 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile is Cc1c(CNc2ccc3ccccc3c2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is YARHJZXPPJXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-13-16(10-18(11-19)21(13)2)12-20-17-8-7-14-5-3-4-6-15(14)9-17/h3-10,20H,12H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115584985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).