2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile

C14H18ClN3 — CID 62946348

IUPAC2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCCN1CCCC1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-18-7-3-4-13(18)10-17-12-6-5-11(9-16)14(15)8-12/h5-6,8,13,17H,2-4,7,10H2,1H3
InChIKeyYNSJONXUQMCDDQ-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile

2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 62946348) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID62946348
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCCN1CCCC1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-18-7-3-4-13(18)10-17-12-6-5-11(9-16)14(15)8-12/h5-6,8,13,17H,2-4,7,10H2,1H3
InChIKeyYNSJONXUQMCDDQ-UHFFFAOYSA-N
XLogP3.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 115316750
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-4-amine
CID 102824002
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
2-chloro-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyridine-4-carbonitrile
CID 83074714
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965964
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962864
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
2-[(1-ethylpyrrolidin-2-yl)methylamino]quinoline-4-carbonitrile
CID 63885618

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile (CID 62946348) is 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile is CCN1CCCC1CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is YNSJONXUQMCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-2-18-7-3-4-13(18)10-17-12-6-5-11(9-16)14(15)8-12/h5-6,8,13,17H,2-4,7,10H2,1H3.
What are the key properties of 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile?
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 62946348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).