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

C14H20BrCl2NO2 — CID 68943656

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
SMILESBr.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.BrH/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);1H
InChIKeyAIJXQRQZUQBTNH-UHFFFAOYSA-N
MW385.13 g/mol
LogP3.96
Rot. Bonds9

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

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide (PubChem CID 68943656) has the molecular formula C14H20BrCl2NO2 and a molecular weight of 385.13 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
PubChem CID68943656
Molecular FormulaC14H20BrCl2NO2
Molecular Weight385.13 g/mol
Exact Mass383.01
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
SMILESBr.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.BrH/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);1H
InChIKeyAIJXQRQZUQBTNH-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.13
LogP ≤ 53.96
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

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
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
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
CID 10526703
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide (CID 68943656) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide is Br.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide?
The InChIKey is AIJXQRQZUQBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.BrH/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);1H.
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide?
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide has a molecular weight of 385.13 g/mol, XLogP of 3.96, 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;hydrobromide is sourced from PubChem (CID 68943656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).