2-[4-(2-chloroheptyl)anilino]acetic acid

C15H22ClNO2 — CID 70479600

IUPAC2-[4-(2-chloroheptyl)anilino]acetic acid
SMILESCCCCCC(Cl)Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-5-13(16)10-12-6-8-14(9-7-12)17-11-15(18)19/h6-9,13,17H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXUIDMAOKARIOJM-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.91
Rot. Bonds9

About 2-[4-(2-chloroheptyl)anilino]acetic acid

2-[4-(2-chloroheptyl)anilino]acetic acid (PubChem CID 70479600) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-[4-(2-chloroheptyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloroheptyl)anilino]acetic acid
PubChem CID70479600
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name2-[4-(2-chloroheptyl)anilino]acetic acid
SMILESCCCCCC(Cl)Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-5-13(16)10-12-6-8-14(9-7-12)17-11-15(18)19/h6-9,13,17H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXUIDMAOKARIOJM-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorodecyl)-4-fluorobenzene
CID 65428544
2-(4-pentoxyanilino)acetic acid
CID 15310380
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
2-anilinoacetic acid;pentylhydrazine
CID 174942831
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
CID 20525838
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
2-[4-(2,5-dichloroheptyl)-2-(trifluoromethyl)anilino]acetic acid
CID 70479534
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
2-(4-propoxyanilino)acetic acid
CID 15310375
2-benzyldodecanoic acid
CID 14250629
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroheptyl)anilino]acetic acid?
The IUPAC name of 2-[4-(2-chloroheptyl)anilino]acetic acid (CID 70479600) is 2-[4-(2-chloroheptyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(2-chloroheptyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(2-chloroheptyl)anilino]acetic acid is CCCCCC(Cl)Cc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-chloroheptyl)anilino]acetic acid?
The InChIKey is XUIDMAOKARIOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-2-3-4-5-13(16)10-12-6-8-14(9-7-12)17-11-15(18)19/h6-9,13,17H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-chloroheptyl)anilino]acetic acid?
2-[4-(2-chloroheptyl)anilino]acetic acid has a molecular weight of 283.80 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroheptyl)anilino]acetic acid is sourced from PubChem (CID 70479600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).