4-methylaniline

C7H9N — CID 7813

IUPAC4-methylaniline
SMILESCc1ccc(N)cc1
InChIInChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
InChIKeyRZXMPPFPUUCRFN-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.58
Rot. Bonds

About 4-methylaniline

4-methylaniline (PubChem CID 7813) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 4-methylaniline.

Molecular Properties

Compound Name4-methylaniline
PubChem CID7813
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name4-methylaniline
SMILESCc1ccc(N)cc1
InChIInChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
InChIKeyRZXMPPFPUUCRFN-UHFFFAOYSA-N
XLogP1.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Aniline
CID 6115
O-Toluidine
CID 7242
4,4-Diaminodiphenylmethane
CID 7577
2,4-Diaminotoluene
CID 7261
o-Tolidine
CID 8413
Benzidine
CID 7111
3,4-Diaminotoluene
CID 10332
2,4-Dimethylaniline
CID 7250
4-Aminobiphenyl
CID 7102
2,6-Diaminotoluene
CID 13205
2,3-Diaminotoluene
CID 17593
2,5-Diaminotoluene
CID 7252

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline?
The IUPAC name of 4-methylaniline (CID 7813) is 4-methylaniline.
What is the SMILES notation for 4-methylaniline?
The canonical SMILES for 4-methylaniline is Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline?
The InChIKey is RZXMPPFPUUCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3.
What are the key properties of 4-methylaniline?
4-methylaniline has a molecular weight of 107.16 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline is sourced from PubChem (CID 7813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).