2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid

C17H24ClNO2 — CID 83983234

IUPAC2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
SMILESCCC(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-2-15(17(20)21)11-13-7-9-19(10-8-13)12-14-3-5-16(18)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,20,21)
InChIKeyMLWLWRSZLHLUTN-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.05
Rot. Bonds6

About 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid

2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid (PubChem CID 83983234) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
PubChem CID83983234
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
SMILESCCC(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-2-15(17(20)21)11-13-7-9-19(10-8-13)12-14-3-5-16(18)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,20,21)
InChIKeyMLWLWRSZLHLUTN-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetic acid
CID 83983228
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropan-1-amine
CID 83983238
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
CID 83983457
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pentan-3-amine
CID 83983242
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-(ethylamino)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 83983395
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]butanoate
CID 119050461
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid (CID 83983234) is 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid is CCC(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid?
The InChIKey is MLWLWRSZLHLUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-15(17(20)21)11-13-7-9-19(10-8-13)12-14-3-5-16(18)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid?
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid has a molecular weight of 309.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid is sourced from PubChem (CID 83983234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).