3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile

C17H22ClN3 — CID 102669337

IUPAC3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(NCC3CC3)CC2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c18-17-9-14(10-19)3-4-15(17)12-21-7-5-16(6-8-21)20-11-13-1-2-13/h3-4,9,13,16,20H,1-2,5-8,11-12H2
InChIKeyMWPZIGHEHWEFBN-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile

3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile (PubChem CID 102669337) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
PubChem CID102669337
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(NCC3CC3)CC2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c18-17-9-14(10-19)3-4-15(17)12-21-7-5-16(6-8-21)20-11-13-1-2-13/h3-4,9,13,16,20H,1-2,5-8,11-12H2
InChIKeyMWPZIGHEHWEFBN-UHFFFAOYSA-N
XLogP3.18
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 55090709
1-[(2-chlorothiophen-3-yl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine
CID 120841434
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
N-(cyclopropylmethyl)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-amine
CID 106994959
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile (CID 102669337) is 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(NCC3CC3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is MWPZIGHEHWEFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c18-17-9-14(10-19)3-4-15(17)12-21-7-5-16(6-8-21)20-11-13-1-2-13/h3-4,9,13,16,20H,1-2,5-8,11-12H2.
What are the key properties of 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile?
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 303.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102669337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).