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

C14H18BrCl2NO2 — CID 20702687

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
SMILESO=C(O)C(Br)CCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H18BrCl2NO2/c15-13(14(19)20)6-3-11-1-4-12(5-2-11)18(9-7-16)10-8-17/h1-2,4-5,13H,3,6-10H2,(H,19,20)
InChIKeyRGYCTJIGLJPENA-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.75
Rot. Bonds9

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

4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid (PubChem CID 20702687) has the molecular formula C14H18BrCl2NO2 and a molecular weight of 383.11 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
PubChem CID20702687
Molecular FormulaC14H18BrCl2NO2
Molecular Weight383.11 g/mol
Exact Mass380.99
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
SMILESO=C(O)C(Br)CCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H18BrCl2NO2/c15-13(14(19)20)6-3-11-1-4-12(5-2-11)18(9-7-16)10-8-17/h1-2,4-5,13H,3,6-10H2,(H,19,20)
InChIKeyRGYCTJIGLJPENA-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.75
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-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
2-bromo-4-(4-bromophenyl)butanoic acid
CID 84604623
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid (CID 20702687) is 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid is O=C(O)C(Br)CCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid?
The InChIKey is RGYCTJIGLJPENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2NO2/c15-13(14(19)20)6-3-11-1-4-12(5-2-11)18(9-7-16)10-8-17/h1-2,4-5,13H,3,6-10H2,(H,19,20).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid?
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid has a molecular weight of 383.11 g/mol, XLogP of 3.75, 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]-2-bromobutanoic acid is sourced from PubChem (CID 20702687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).