2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride

C14H21Cl3N2O2 — CID 23617681

IUPAC2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccccc1CN(CCCl)CCCl)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2.ClH/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20;/h1-4,13H,5-10,17H2,(H,19,20);1H
InChIKeyZGUNYXYRAMFTFG-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.34
Rot. Bonds9

About 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride

2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride (PubChem CID 23617681) has the molecular formula C14H21Cl3N2O2 and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride
PubChem CID23617681
Molecular FormulaC14H21Cl3N2O2
Molecular Weight355.69 g/mol
Exact Mass354.07
IUPAC Name2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccccc1CN(CCCl)CCCl)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2.ClH/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20;/h1-4,13H,5-10,17H2,(H,19,20);1H
InChIKeyZGUNYXYRAMFTFG-UHFFFAOYSA-N
XLogP2.34
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoate
CID 123870949
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propan-1-ol
CID 123794472
2-amino-3-(2-benzylphenyl)propanoic acid;hydrochloride
CID 70054981
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-[2-(2-fluoro-2-methylpropyl)phenyl]propanoic acid
CID 117350993
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
CID 87600839

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride (CID 23617681) is 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride is Cl.NC(Cc1ccccc1CN(CCCl)CCCl)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride?
The InChIKey is ZGUNYXYRAMFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2.ClH/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20;/h1-4,13H,5-10,17H2,(H,19,20);1H.
What are the key properties of 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride?
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 355.69 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 23617681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).