3-amino-4-chloro-5-methylbenzaldehyde

C8H8ClNO — CID 145380642

IUPAC3-amino-4-chloro-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(N)c1Cl
InChIInChI=1S/C8H8ClNO/c1-5-2-6(4-11)3-7(10)8(5)9/h2-4H,10H2,1H3
InChIKeyAABCBGZJXBRUTH-UHFFFAOYSA-N
MW169.61 g/mol
LogP2.04
Rot. Bonds1

About 3-amino-4-chloro-5-methylbenzaldehyde

3-amino-4-chloro-5-methylbenzaldehyde (PubChem CID 145380642) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 3-amino-4-chloro-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-amino-4-chloro-5-methylbenzaldehyde
PubChem CID145380642
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name3-amino-4-chloro-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(N)c1Cl
InChIInChI=1S/C8H8ClNO/c1-5-2-6(4-11)3-7(10)8(5)9/h2-4H,10H2,1H3
InChIKeyAABCBGZJXBRUTH-UHFFFAOYSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.04
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

3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
2,5-dichloro-3-methylaniline;ethane
CID 155747818
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
2-chloro-3-methyl-5-methylsulfonylaniline
CID 45156896
3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
CID 169458935
4-amino-3-methylbenzaldehyde;butane;ethane
CID 143664770
3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde
CID 144807428
4-formyl-2-iodo-6-methylbenzoyl chloride
CID 171015604
3,4-dichloro-2,5-dimethylaniline
CID 19096888
3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde
CID 131377052
3,5-dimethyl-4-trimethylsilyloxybenzaldehyde
CID 102090063
bis(4-formyl-2,6-dimethylphenyl) carbonate
CID 10019268

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-5-methylbenzaldehyde?
The IUPAC name of 3-amino-4-chloro-5-methylbenzaldehyde (CID 145380642) is 3-amino-4-chloro-5-methylbenzaldehyde.
What is the SMILES notation for 3-amino-4-chloro-5-methylbenzaldehyde?
The canonical SMILES for 3-amino-4-chloro-5-methylbenzaldehyde is Cc1cc(C=O)cc(N)c1Cl.
What is the InChIKey of 3-amino-4-chloro-5-methylbenzaldehyde?
The InChIKey is AABCBGZJXBRUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-5-2-6(4-11)3-7(10)8(5)9/h2-4H,10H2,1H3.
What are the key properties of 3-amino-4-chloro-5-methylbenzaldehyde?
3-amino-4-chloro-5-methylbenzaldehyde has a molecular weight of 169.61 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-5-methylbenzaldehyde is sourced from PubChem (CID 145380642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).