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

C14H20Cl2N2O2 — CID 19389

IUPAC2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESNC(CCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2/c15-7-9-18(10-8-16)12-4-1-11(2-5-12)3-6-13(17)14(19)20/h1-2,4-5,13H,3,6-10,17H2,(H,19,20)
InChIKeyWBIFEHLOTPXXKS-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.32
Rot. Bonds9

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

2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (PubChem CID 19389) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
PubChem CID19389
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESNC(CCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2/c15-7-9-18(10-8-16)12-4-1-11(2-5-12)3-6-13(17)14(19)20/h1-2,4-5,13H,3,6-10,17H2,(H,19,20)
InChIKeyWBIFEHLOTPXXKS-UHFFFAOYSA-N
XLogP2.32
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The IUPAC name of 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (CID 19389) is 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The canonical SMILES for 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is NC(CCc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The InChIKey is WBIFEHLOTPXXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c15-7-9-18(10-8-16)12-4-1-11(2-5-12)3-6-13(17)14(19)20/h1-2,4-5,13H,3,6-10,17H2,(H,19,20).
What are the key properties of 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid has a molecular weight of 319.23 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 19389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).