4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid

C12H15Cl2NO2 — CID 58706117

IUPAC4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N(CCl)CCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c13-8-15(9-14)11-6-4-10(5-7-11)2-1-3-12(16)17/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyWXRLKXRWGSARJL-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.29
Rot. Bonds7

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

4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid (PubChem CID 58706117) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
PubChem CID58706117
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N(CCl)CCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c13-8-15(9-14)11-6-4-10(5-7-11)2-1-3-12(16)17/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyWXRLKXRWGSARJL-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.29
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
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
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895
4-(4-isocyanophenyl)butanoic acid
CID 58502572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid (CID 58706117) is 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid is O=C(O)CCCc1ccc(N(CCl)CCl)cc1.
What is the InChIKey of 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid?
The InChIKey is WXRLKXRWGSARJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-8-15(9-14)11-6-4-10(5-7-11)2-1-3-12(16)17/h4-7H,1-3,8-9H2,(H,16,17).
What are the key properties of 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid?
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 58706117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).