3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid

C16H24ClNO2 — CID 82318190

IUPAC3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C16H24ClNO2/c1-4-5-6-10-18(11-12(2)16(19)20)15-9-7-8-14(17)13(15)3/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyWMPNPZHRHRGXBS-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.37
Rot. Bonds8

About 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid

3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid (PubChem CID 82318190) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
PubChem CID82318190
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C16H24ClNO2/c1-4-5-6-10-18(11-12(2)16(19)20)15-9-7-8-14(17)13(15)3/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyWMPNPZHRHRGXBS-UHFFFAOYSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
CID 82317224
3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318329
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
CID 82320010
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
2-chloro-N,N-dihexylaniline
CID 139723528

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid (CID 82318190) is 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid is CCCCCN(CC(C)C(=O)O)c1cccc(Cl)c1C.
What is the InChIKey of 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid?
The InChIKey is WMPNPZHRHRGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-4-5-6-10-18(11-12(2)16(19)20)15-9-7-8-14(17)13(15)3/h7-9,12H,4-6,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid?
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid has a molecular weight of 297.83 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).