2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid

C12H14ClNO2 — CID 103260158

IUPAC2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CN[C@H](C)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,9,14H,1,7H2,2H3,(H,15,16)/t9-/m1/s1
InChIKeyOWERUPBJFVYECF-SECBINFHSA-N
MW239.70 g/mol
LogP2.63
Rot. Bonds5

About 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid

2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid (PubChem CID 103260158) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
PubChem CID103260158
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CN[C@H](C)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,9,14H,1,7H2,2H3,(H,15,16)/t9-/m1/s1
InChIKeyOWERUPBJFVYECF-SECBINFHSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
CID 103233973
2-chloro-N-[1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 60694536
2-chloro-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81379340
2-bromo-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81378524
2-[1-(2-chlorophenyl)ethylamino]-N-(1-phenylethyl)acetamide
CID 18085942
N-benzhydryl-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306893
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 32704244
2-[1-(2-chlorophenyl)ethylamino]-N-prop-2-ynylacetamide
CID 47118036
N-carbamoyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 81377573
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-[(2-chlorophenyl)methyl]acetamide
CID 9306793
2-[1-(2-chlorophenyl)ethylamino]-N-(2,6-dichlorophenyl)acetamide
CID 18085946
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid (CID 103260158) is 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid is C=C(CN[C@H](C)c1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid?
The InChIKey is OWERUPBJFVYECF-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,9,14H,1,7H2,2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid?
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103260158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).