(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

C13H18Cl2N2O2 — CID 6918992

IUPAC(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
InChIKeySGDBTWWWUNNDEQ-LBPRGKRZSA-N
MW305.21 g/mol
LogP-0.13
Rot. Bonds8

About (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (PubChem CID 6918992) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.21 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
PubChem CID6918992
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
InChIKeySGDBTWWWUNNDEQ-LBPRGKRZSA-N
XLogP-0.13
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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 (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (CID 6918992) is (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is [NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The InChIKey is SGDBTWWWUNNDEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate has a molecular weight of 305.21 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is sourced from PubChem (CID 6918992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).