4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid

C24H31Cl2NO4 — CID 175046980

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
SMILESCCC(C(=O)O)c1ccccc1.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C10H12O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-9(10(11)12)8-6-4-3-5-7-8/h4-7H,1-3,8-11H2,(H,18,19);3-7,9H,2H2,1H3,(H,11,12)
InChIKeyKBEBPZLOMCQXFH-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.64
Rot. Bonds12

About 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid (PubChem CID 175046980) has the molecular formula C24H31Cl2NO4 and a molecular weight of 468.42 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
PubChem CID175046980
Molecular FormulaC24H31Cl2NO4
Molecular Weight468.42 g/mol
Exact Mass467.16
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
SMILESCCC(C(=O)O)c1ccccc1.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C10H12O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-9(10(11)12)8-6-4-3-5-7-8/h4-7H,1-3,8-11H2,(H,18,19);3-7,9H,2H2,1H3,(H,11,12)
InChIKeyKBEBPZLOMCQXFH-UHFFFAOYSA-N
XLogP5.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid 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

(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
CID 162720097
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid (CID 175046980) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid is CCC(C(=O)O)c1ccccc1.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid?
The InChIKey is KBEBPZLOMCQXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.C10H12O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-9(10(11)12)8-6-4-3-5-7-8/h4-7H,1-3,8-11H2,(H,18,19);3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid?
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid has a molecular weight of 468.42 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid is sourced from PubChem (CID 175046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).