3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal

C10H10ClNO — CID 169459079

IUPAC3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal
SMILESCc1c(N)ccc(C=CC=O)c1Cl
InChIInChI=1S/C10H10ClNO/c1-7-9(12)5-4-8(10(7)11)3-2-6-13/h2-6H,12H2,1H3
InChIKeySVTGXZGJZUJBNC-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal

3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal (PubChem CID 169459079) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal
PubChem CID169459079
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal
SMILESCc1c(N)ccc(C=CC=O)c1Cl
InChIInChI=1S/C10H10ClNO/c1-7-9(12)5-4-8(10(7)11)3-2-6-13/h2-6H,12H2,1H3
InChIKeySVTGXZGJZUJBNC-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
CID 169459077
4-amino-2-(3-amino-6-formyl-2-methylphenyl)-3-methylbenzaldehyde
CID 155385012
(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enal
CID 142376340
3-chloro-2,4-dimethylaniline
CID 15278607
3-(2-amino-5-ethylphenyl)prop-2-enal
CID 169459104
3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal
CID 173226716
3-(4-acetyl-2-aminophenyl)prop-2-enal
CID 169459463
3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal
CID 169458774
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
CID 169459460
(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
3-(3-amino-4-chlorophenyl)prop-2-enal
CID 86023938

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal?
The IUPAC name of 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal (CID 169459079) is 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal is Cc1c(N)ccc(C=CC=O)c1Cl.
What is the InChIKey of 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal?
The InChIKey is SVTGXZGJZUJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-9(12)5-4-8(10(7)11)3-2-6-13/h2-6H,12H2,1H3.
What are the key properties of 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal?
3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal has a molecular weight of 195.65 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-3-methylphenyl)prop-2-enal is sourced from PubChem (CID 169459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).