2-(4-amino-3-methylphenyl)propanal

C10H13NO — CID 88582796

IUPAC2-(4-amino-3-methylphenyl)propanal
SMILESCc1cc(C(C)C=O)ccc1N
InChIInChI=1S/C10H13NO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,11H2,1-2H3
InChIKeyJSSDFCSRQFJBBA-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-amino-3-methylphenyl)propanal

2-(4-amino-3-methylphenyl)propanal (PubChem CID 88582796) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(4-amino-3-methylphenyl)propanal.

Molecular Properties

Compound Name2-(4-amino-3-methylphenyl)propanal
PubChem CID88582796
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-(4-amino-3-methylphenyl)propanal
SMILESCc1cc(C(C)C=O)ccc1N
InChIInChI=1S/C10H13NO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,11H2,1-2H3
InChIKeyJSSDFCSRQFJBBA-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.88
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-(4-amino-3-iodophenyl)propanal
CID 134639971
2-(4-chloro-3-methylphenyl)propanal
CID 57241327
2-[4-amino-3-(ethylamino)phenyl]propanal
CID 174473026
2-(3-amino-4-ethylphenyl)propanal
CID 134639349
2-(4-methyl-3-sulfanylphenyl)propanal
CID 134639544
4-(1-methoxyethyl)-2-methylaniline
CID 123996118
(2R)-2-(4-bromophenyl)propanal
CID 39243198
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
2-(7-methylnaphthalen-2-yl)propanal
CID 21414815
(4-amino-3-methylphenyl)-(4-propan-2-ylphenyl)methanol
CID 91678464
(R)-(4-amino-3-methylphenyl)-(3,4-dimethylphenyl)methanol
CID 100804122

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylphenyl)propanal?
The IUPAC name of 2-(4-amino-3-methylphenyl)propanal (CID 88582796) is 2-(4-amino-3-methylphenyl)propanal.
What is the SMILES notation for 2-(4-amino-3-methylphenyl)propanal?
The canonical SMILES for 2-(4-amino-3-methylphenyl)propanal is Cc1cc(C(C)C=O)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylphenyl)propanal?
The InChIKey is JSSDFCSRQFJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,11H2,1-2H3.
What are the key properties of 2-(4-amino-3-methylphenyl)propanal?
2-(4-amino-3-methylphenyl)propanal has a molecular weight of 163.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylphenyl)propanal is sourced from PubChem (CID 88582796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).