3-methylbenzene-1,2-diamine

C14H20N4 — CID 162019775

IUPAC3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1N.Cc1cccc(N)c1N
InChIInChI=1S/2C7H10N2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4H,8-9H2,1H3
InChIKeyYUPFLAHXXKVQAZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.32
Rot. Bonds

About 3-methylbenzene-1,2-diamine

3-methylbenzene-1,2-diamine (PubChem CID 162019775) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-methylbenzene-1,2-diamine
PubChem CID162019775
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1N.Cc1cccc(N)c1N
InChIInChI=1S/2C7H10N2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4H,8-9H2,1H3
InChIKeyYUPFLAHXXKVQAZ-UHFFFAOYSA-N
XLogP2.32
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;3-methylbenzene-1,2-diamine
CID 174839717
2,6-dimethylaniline;2-methylaniline
CID 160714609
3-(trideuteriomethyl)benzene-1,2-diamine
CID 71315901
dichloroiron;2,6-dimethylaniline
CID 175869472
2,3-dimethylaniline;ethane
CID 142025904
2,3-dimethylaniline;sulfur dioxide
CID 154998449
CID 175394275
CID 175394275
CID 67897123
CID 67897123
CID 159002136
CID 159002136
2-methylaniline;dihydrochloride
CID 23331471
tris(2-methylaniline);phosphane
CID 158408493
CID 149106490
CID 149106490

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2-diamine?
The IUPAC name of 3-methylbenzene-1,2-diamine (CID 162019775) is 3-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-methylbenzene-1,2-diamine?
The canonical SMILES for 3-methylbenzene-1,2-diamine is Cc1cccc(N)c1N.Cc1cccc(N)c1N.
What is the InChIKey of 3-methylbenzene-1,2-diamine?
The InChIKey is YUPFLAHXXKVQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10N2/c2*1-5-3-2-4-6(8)7(5)9/h2*2-4H,8-9H2,1H3.
What are the key properties of 3-methylbenzene-1,2-diamine?
3-methylbenzene-1,2-diamine has a molecular weight of 244.34 g/mol, XLogP of 2.32, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2-diamine is sourced from PubChem (CID 162019775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).