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

C₁₇H₂₄ClN₃ — CID 24936091

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 Name: 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
• PubChem CID: 24936091
• Molecular Formula: C₁₇H₂₄ClN₃
• Molecular Weight: 305.85 g/mol
• Exact Mass: 305.17
• IUPAC Name: 4-chloro-2-[[2-methylpropyl-[(3S)-piperidin-3-yl]amino]methyl]benzonitrile
• SMILES: CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
• InChI: 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
• InChIKey: VPPVMKGWSISMAW-KRWDZBQOSA-N
• XLogP: 3.42
• TPSA: 39.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.85
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

Sources

• PubChem CID 24936091 — identifiers, structure, computed properties (public domain)

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