3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid

C13H18Cl2N2O2 — CID 10086412

IUPAC3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cl)CN(CCCl)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18Cl2N2O2/c14-7-8-17(9-12(15)16)11-4-1-10(2-5-11)3-6-13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1
InChIKeyBLRRTUHGDWMMMV-GFCCVEGCSA-N
MW305.21 g/mol
LogP2.27
Rot. Bonds8

About 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid

3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 10086412) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID10086412
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cl)CN(CCCl)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18Cl2N2O2/c14-7-8-17(9-12(15)16)11-4-1-10(2-5-11)3-6-13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1
InChIKeyBLRRTUHGDWMMMV-GFCCVEGCSA-N
XLogP2.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.27
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'}, {'alert_name': 'N-C-halo', '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(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
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
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid (CID 10086412) is 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid is N[C@@H](Cl)CN(CCCl)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is BLRRTUHGDWMMMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c14-7-8-17(9-12(15)16)11-4-1-10(2-5-11)3-6-13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1.
What are the key properties of 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid?
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 305.21 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10086412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).