(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid

C10H10ClNO2 — CID 103248728

IUPAC(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-6,12H,7H2,(H,13,14)/b5-4+
InChIKeyGEZQHOIFXUSZIJ-SNAWJCMRSA-N
MW211.65 g/mol
LogP2.03
Rot. Bonds4

About (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid

(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid (PubChem CID 103248728) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid
PubChem CID103248728
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-6,12H,7H2,(H,13,14)/b5-4+
InChIKeyGEZQHOIFXUSZIJ-SNAWJCMRSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.03
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

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CID 58279687
(3-chlorophenyl)methanamine;N-[(3-chlorophenyl)methyl]formamide
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(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
3-[4-[(3-chlorophenyl)methoxymethyl]phenyl]prop-2-enoic acid
CID 77056894

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid (CID 103248728) is (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid is O=C(O)/C=C/NCc1cccc(Cl)c1.
What is the InChIKey of (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid?
The InChIKey is GEZQHOIFXUSZIJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-6,12H,7H2,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid?
(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid has a molecular weight of 211.65 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103248728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).