4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile

C17H24ClN3 — CID 24936091

IUPAC4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
SMILESCC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
InChIInChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m0/s1
InChIKeyVPPVMKGWSISMAW-KRWDZBQOSA-N
MW305.85 g/mol
LogP3.42
Rot. Bonds5

About 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile

4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 24936091) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
PubChem CID24936091
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
SMILESCC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
InChIInChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m0/s1
InChIKeyVPPVMKGWSISMAW-KRWDZBQOSA-N
XLogP3.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile (CID 24936091) is 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile is CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1.
What is the InChIKey of 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is VPPVMKGWSISMAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-13(2)11-21(17-4-3-7-20-10-17)12-15-8-16(18)6-5-14(15)9-19/h5-6,8,13,17,20H,3-4,7,10-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile?
4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 305.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 24936091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).