sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate

C16H16Cl2NNaO2 — CID 174345984

IUPACsodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate
SMILESClN(Cl)CCc1ccccc1.O=C([O-])Cc1ccccc1.[Na+]
InChIInChI=1S/C8H9Cl2N.C8H8O2.Na/c9-11(10)7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6-7H2;1-5H,6H2,(H,9,10);/q;;+1/p-1
InChIKeyBCMUZDFWJCJCQN-UHFFFAOYSA-M
MW348.21 g/mol
LogP-0.18
Rot. Bonds5

About sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate

sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate (PubChem CID 174345984) has the molecular formula C16H16Cl2NNaO2 and a molecular weight of 348.21 g/mol. Its IUPAC name is sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate.

Molecular Properties

Compound Namesodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate
PubChem CID174345984
Molecular FormulaC16H16Cl2NNaO2
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Namesodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate
SMILESClN(Cl)CCc1ccccc1.O=C([O-])Cc1ccccc1.[Na+]
InChIInChI=1S/C8H9Cl2N.C8H8O2.Na/c9-11(10)7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6-7H2;1-5H,6H2,(H,9,10);/q;;+1/p-1
InChIKeyBCMUZDFWJCJCQN-UHFFFAOYSA-M
XLogP-0.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-phenylacetate
CID 19205773
calcium bis(4-phenylbutanoate)
CID 11187721
hydroxy(2-phenylethyl)carbamic acid
CID 87254387
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
lithium 4-phenylbutanoate
CID 50923149
2-(2-phenylethyl)propanedioate
CID 21465102
calcium;hydride;2-phenylacetic acid
CID 173132712
N,N-diamino-2-phenylethanamine
CID 18409381
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
1-hydroxy-1-(2-phenylethyl)urea
CID 10241398

Frequently Asked Questions

What is the IUPAC name of sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate?
The IUPAC name of sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate (CID 174345984) is sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate.
What is the SMILES notation for sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate?
The canonical SMILES for sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate is ClN(Cl)CCc1ccccc1.O=C([O-])Cc1ccccc1.[Na+].
What is the InChIKey of sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate?
The InChIKey is BCMUZDFWJCJCQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9Cl2N.C8H8O2.Na/c9-11(10)7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6-7H2;1-5H,6H2,(H,9,10);/q;;+1/p-1.
What are the key properties of sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate?
sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate has a molecular weight of 348.21 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-dichloro-2-phenylethanamine;2-phenylacetate is sourced from PubChem (CID 174345984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).