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

C10H13NO — CID 82415099

IUPAC2-amino-3-(3-methylphenyl)propanal
SMILESCc1cccc(CC(N)C=O)c1
InChIInChI=1S/C10H13NO/c1-8-3-2-4-9(5-8)6-10(11)7-12/h2-5,7,10H,6,11H2,1H3
InChIKeyHCJKYCKNNZCIDN-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.06
Rot. Bonds3

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

2-amino-3-(3-methylphenyl)propanal (PubChem CID 82415099) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-amino-3-(3-methylphenyl)propanal.

Molecular Properties

Compound Name2-amino-3-(3-methylphenyl)propanal
PubChem CID82415099
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-amino-3-(3-methylphenyl)propanal
SMILESCc1cccc(CC(N)C=O)c1
InChIInChI=1S/C10H13NO/c1-8-3-2-4-9(5-8)6-10(11)7-12/h2-5,7,10H,6,11H2,1H3
InChIKeyHCJKYCKNNZCIDN-UHFFFAOYSA-N
XLogP1.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
(2R)-2-amino-3-[3-(aminomethyl)phenyl]propanal
CID 169024938
3-methyl-2-[(3-methylphenyl)methyl]butanal
CID 83829594
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
1,1-difluoro-3-(3-methylphenyl)propan-2-amine
CID 84660101
4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311693
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
2-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 62388506
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylphenyl)propanal?
The IUPAC name of 2-amino-3-(3-methylphenyl)propanal (CID 82415099) is 2-amino-3-(3-methylphenyl)propanal.
What is the SMILES notation for 2-amino-3-(3-methylphenyl)propanal?
The canonical SMILES for 2-amino-3-(3-methylphenyl)propanal is Cc1cccc(CC(N)C=O)c1.
What is the InChIKey of 2-amino-3-(3-methylphenyl)propanal?
The InChIKey is HCJKYCKNNZCIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-3-2-4-9(5-8)6-10(11)7-12/h2-5,7,10H,6,11H2,1H3.
What are the key properties of 2-amino-3-(3-methylphenyl)propanal?
2-amino-3-(3-methylphenyl)propanal has a molecular weight of 163.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylphenyl)propanal is sourced from PubChem (CID 82415099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).