2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C19H26ClN3 — CID 45270312

IUPAC2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H26ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h7-8,11,15,18H,2-6,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyNZRIVUPWBOOEBL-SFHVURJKSA-N
MW331.89 g/mol
LogP4.30
Rot. Bonds4

About 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45270312) has the molecular formula C19H26ClN3 and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45270312
Molecular FormulaC19H26ClN3
Molecular Weight331.89 g/mol
Exact Mass331.18
IUPAC Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H26ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h7-8,11,15,18H,2-6,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyNZRIVUPWBOOEBL-SFHVURJKSA-N
XLogP4.30
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 45270312) is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is NZRIVUPWBOOEBL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h7-8,11,15,18H,2-6,9-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 331.89 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45270312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).