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

C14H19Cl2NO2 — CID 2708

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IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChIKeyJCKYGMPEJWAADB-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.38
Rot. Bonds9

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

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (PubChem CID 2708) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
PubChem CID2708
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChIKeyJCKYGMPEJWAADB-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Melphalan
CID 460612
Melphalan Hydrochloride
CID 9927978
Sarcolysin
CID 4053
D-Melphalan
CID 20189
4-(Bis(2-chloroethyl)amino)benzeneacetic acid
CID 25306
Px 478
CID 11234794
alpha-Amino-4-(bis(2-chloroethyl)amino)benzenebutanoic acid
CID 19389
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
D,L-Sarcolysin
CID 9571
Metamelfalan, (A+-)-
CID 14152
N-Acetyl-4-(bis(2-chloroethyl)amino)phenylalanine
CID 14399
Hydrocinnamic acid, m-(bis(2-chloroethyl)amino)-
CID 20246

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (CID 2708) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The InChIKey is JCKYGMPEJWAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid has a molecular weight of 304.22 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 2708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).