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

C14H19Cl2NO2 — CID 98117520

IUPAC(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-2-13(14(18)19)11-3-5-12(6-4-11)17(9-7-15)10-8-16/h3-6,13H,2,7-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyQPKYWHWRBZMZSZ-CYBMUJFWSA-N
MW304.22 g/mol
LogP3.55
Rot. Bonds8

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

(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (PubChem CID 98117520) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
PubChem CID98117520
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2/c1-2-13(14(18)19)11-3-5-12(6-4-11)17(9-7-15)10-8-16/h3-6,13H,2,7-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyQPKYWHWRBZMZSZ-CYBMUJFWSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.55
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

2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
CID 162720097
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(4-nitrosophenyl)butanoic acid
CID 175674505
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The IUPAC name of (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (CID 98117520) is (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The canonical SMILES for (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is CC[C@@H](C(=O)O)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The InChIKey is QPKYWHWRBZMZSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-2-13(14(18)19)11-3-5-12(6-4-11)17(9-7-15)10-8-16/h3-6,13H,2,7-10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid has a molecular weight of 304.22 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 98117520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).