2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride

C11H16Cl2N2O2 — CID 174935425

IUPAC2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccccc1)NNCCCl
InChIInChI=1S/C11H15ClN2O2.ClH/c12-6-7-13-14-10(11(15)16)8-9-4-2-1-3-5-9;/h1-5,10,13-14H,6-8H2,(H,15,16);1H
InChIKeyRBXBDMJQLSNYDK-UHFFFAOYSA-N
MW279.17 g/mol
LogP1.44
Rot. Bonds7

About 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride

2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride (PubChem CID 174935425) has the molecular formula C11H16Cl2N2O2 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride
PubChem CID174935425
Molecular FormulaC11H16Cl2N2O2
Molecular Weight279.17 g/mol
Exact Mass278.06
IUPAC Name2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccccc1)NNCCCl
InChIInChI=1S/C11H15ClN2O2.ClH/c12-6-7-13-14-10(11(15)16)8-9-4-2-1-3-5-9;/h1-5,10,13-14H,6-8H2,(H,15,16);1H
InChIKeyRBXBDMJQLSNYDK-UHFFFAOYSA-N
XLogP1.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-3-(4-ethylphenyl)-2-(2-propylhydrazinyl)propanoic acid
CID 67530887
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
CID 175223992
CID 175223992
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
2-amino-3-(4-phenylphenyl)propanoic acid;(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 66615741
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride (CID 174935425) is 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride is Cl.O=C(O)C(Cc1ccccc1)NNCCCl.
What is the InChIKey of 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride?
The InChIKey is RBXBDMJQLSNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2.ClH/c12-6-7-13-14-10(11(15)16)8-9-4-2-1-3-5-9;/h1-5,10,13-14H,6-8H2,(H,15,16);1H.
What are the key properties of 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride?
2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 279.17 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)hydrazinyl]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 174935425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).