4-(2-amino-6-methylphenyl)but-3-enal

C11H13NO — CID 170481576

IUPAC4-(2-amino-6-methylphenyl)but-3-enal
SMILESCc1cccc(N)c1C=CCC=O
InChIInChI=1S/C11H13NO/c1-9-5-4-7-11(12)10(9)6-2-3-8-13/h2,4-8H,3,12H2,1H3
InChIKeyHZWMBEKDYILAQT-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-amino-6-methylphenyl)but-3-enal

4-(2-amino-6-methylphenyl)but-3-enal (PubChem CID 170481576) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-(2-amino-6-methylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-amino-6-methylphenyl)but-3-enal
PubChem CID170481576
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-(2-amino-6-methylphenyl)but-3-enal
SMILESCc1cccc(N)c1C=CCC=O
InChIInChI=1S/C11H13NO/c1-9-5-4-7-11(12)10(9)6-2-3-8-13/h2,4-8H,3,12H2,1H3
InChIKeyHZWMBEKDYILAQT-UHFFFAOYSA-N
XLogP2.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.18
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'}

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Related Compounds

2-amino-6-methylbenzaldehyde
CID 23046538
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
3-(2,6-dimethylphenyl)prop-2-en-1-amine
CID 169463179
4-(6-amino-2,3-difluorophenyl)but-3-enal
CID 170481910
6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
CID 170482144
4-(3,4-diamino-5-methylphenyl)but-3-enal
CID 170481817
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
4-(4-chloro-2,6-dimethylphenyl)but-3-enal
CID 170481676
2,6-dimethylbenzaldehyde
CID 159545887
2,3-dimethylaniline;formic acid
CID 66886773

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-methylphenyl)but-3-enal?
The IUPAC name of 4-(2-amino-6-methylphenyl)but-3-enal (CID 170481576) is 4-(2-amino-6-methylphenyl)but-3-enal.
What is the SMILES notation for 4-(2-amino-6-methylphenyl)but-3-enal?
The canonical SMILES for 4-(2-amino-6-methylphenyl)but-3-enal is Cc1cccc(N)c1C=CCC=O.
What is the InChIKey of 4-(2-amino-6-methylphenyl)but-3-enal?
The InChIKey is HZWMBEKDYILAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-5-4-7-11(12)10(9)6-2-3-8-13/h2,4-8H,3,12H2,1H3.
What are the key properties of 4-(2-amino-6-methylphenyl)but-3-enal?
4-(2-amino-6-methylphenyl)but-3-enal has a molecular weight of 175.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-methylphenyl)but-3-enal is sourced from PubChem (CID 170481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).