2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline

C10H12ClNO — CID 107899443

IUPAC2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
SMILESCc1ccc(N)c(OC/C=C/Cl)c1
InChIInChI=1S/C10H12ClNO/c1-8-3-4-9(12)10(7-8)13-6-2-5-11/h2-5,7H,6,12H2,1H3/b5-2+
InChIKeyANRKVFVBQXYNFP-GORDUTHDSA-N
MW197.66 g/mol
LogP2.71
Rot. Bonds3

About 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline

2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline (PubChem CID 107899443) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
PubChem CID107899443
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
SMILESCc1ccc(N)c(OC/C=C/Cl)c1
InChIInChI=1S/C10H12ClNO/c1-8-3-4-9(12)10(7-8)13-6-2-5-11/h2-5,7H,6,12H2,1H3/b5-2+
InChIKeyANRKVFVBQXYNFP-GORDUTHDSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-(3-chloroprop-2-enoxy)-4-methylphenyl]ethanol
CID 78947134
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
CID 107899493
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
CID 77011402
[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 107900795
2-(fluoromethoxy)-4-methylaniline
CID 123529275
(1R)-1-[2-(3-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 78931075
4-methyl-2-propoxyaniline
CID 24698653
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
1-(3-chloroprop-2-enoxy)-3-methylbenzene
CID 554611
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
CID 107899501
2-(ethoxymethoxy)-4-methylaniline
CID 65365090
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylaniline
CID 106861414

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline?
The IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline (CID 107899443) is 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline is Cc1ccc(N)c(OC/C=C/Cl)c1.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline?
The InChIKey is ANRKVFVBQXYNFP-GORDUTHDSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-8-3-4-9(12)10(7-8)13-6-2-5-11/h2-5,7H,6,12H2,1H3/b5-2+.
What are the key properties of 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline?
2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline has a molecular weight of 197.66 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline is sourced from PubChem (CID 107899443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).