butanoic acid;3-chloroaniline

C10H14ClNO2 — CID 174579608

IUPACbutanoic acid;3-chloroaniline
SMILESCCCC(=O)O.Nc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyCXVCYVBHQPLVOP-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.79
Rot. Bonds2

About butanoic acid;3-chloroaniline

butanoic acid;3-chloroaniline (PubChem CID 174579608) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is butanoic acid;3-chloroaniline.

Molecular Properties

Compound Namebutanoic acid;3-chloroaniline
PubChem CID174579608
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namebutanoic acid;3-chloroaniline
SMILESCCCC(=O)O.Nc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyCXVCYVBHQPLVOP-UHFFFAOYSA-N
XLogP2.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze butanoic acid;3-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromoaniline;butanoic acid
CID 162142534
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
3-chloroaniline;2-(methylamino)ethanol
CID 69482377
butane;1,3-dichlorobenzene
CID 174455068
3-chloroaniline;4-methylthiadiazole-5-carboxylic acid
CID 70613775
3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
CID 157446505
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
(3-aminophenyl)boronic acid;butanedioic acid
CID 158531644
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
4-amino-5-[1-(3-chlorophenyl)propylamino]-5-oxopentanoic acid
CID 64896597
3-amino-3-(3-chlorophenyl)pentanoic acid
CID 64665989

Frequently Asked Questions

What is the IUPAC name of butanoic acid;3-chloroaniline?
The IUPAC name of butanoic acid;3-chloroaniline (CID 174579608) is butanoic acid;3-chloroaniline.
What is the SMILES notation for butanoic acid;3-chloroaniline?
The canonical SMILES for butanoic acid;3-chloroaniline is CCCC(=O)O.Nc1cccc(Cl)c1.
What is the InChIKey of butanoic acid;3-chloroaniline?
The InChIKey is CXVCYVBHQPLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;3-chloroaniline?
butanoic acid;3-chloroaniline has a molecular weight of 215.68 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;3-chloroaniline is sourced from PubChem (CID 174579608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).