3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile

C18H25N3 — CID 139515826

IUPAC3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
SMILESCN1CCC(CNC2CC2)(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H25N3/c1-21-9-7-18(8-10-21,14-20-17-5-6-17)12-15-3-2-4-16(11-15)13-19/h2-4,11,17,20H,5-10,12,14H2,1H3
InChIKeyIXBWAZGFMKWBDS-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.56
Rot. Bonds5

About 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile

3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile (PubChem CID 139515826) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
PubChem CID139515826
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
SMILESCN1CCC(CNC2CC2)(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H25N3/c1-21-9-7-18(8-10-21,14-20-17-5-6-17)12-15-3-2-4-16(11-15)13-19/h2-4,11,17,20H,5-10,12,14H2,1H3
InChIKeyIXBWAZGFMKWBDS-UHFFFAOYSA-N
XLogP2.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590
N-[(1-benzylcyclopropyl)methyl]cyclopropanamine
CID 66026239
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
N-[[4-[(3-methoxyphenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62905211
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
3-[[4-[(cyclopropylamino)methyl]-1-(oxan-4-yl)piperidin-4-yl]methyl]benzoic acid
CID 134405733

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile (CID 139515826) is 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile is CN1CCC(CNC2CC2)(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile?
The InChIKey is IXBWAZGFMKWBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-21-9-7-18(8-10-21,14-20-17-5-6-17)12-15-3-2-4-16(11-15)13-19/h2-4,11,17,20H,5-10,12,14H2,1H3.
What are the key properties of 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile?
3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 139515826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).