4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid

C14H19Cl2NO2 — CID 15789035

IUPAC4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13(6-7-14(18)19)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyJNKZSDYCQQISJY-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.37
Rot. Bonds9

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

4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid (PubChem CID 15789035) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid
PubChem CID15789035
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13(6-7-14(18)19)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyJNKZSDYCQQISJY-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
(3R)-3-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 7375300
benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
CID 11709725
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820
(1S)-3-chloro-N,N-dimethyl-1-phenylpropan-1-amine
CID 141341786
5-phenylnonanedioic acid
CID 54103206
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058636

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid (CID 15789035) is 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid is O=C(O)CCC(c1ccccc1)N(CCCl)CCCl.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid?
The InChIKey is JNKZSDYCQQISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13(6-7-14(18)19)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19).
What are the key properties of 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid?
4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid has a molecular weight of 304.22 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 15789035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).