(3-aminophenyl)methanetriamine

C7H12N4 — CID 175509279

IUPAC(3-aminophenyl)methanetriamine
SMILESNc1cccc(C(N)(N)N)c1
InChIInChI=1S/C7H12N4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8-11H2
InChIKeyNNDKEEWZWXELTN-UHFFFAOYSA-N
MW152.20 g/mol
LogP-0.74
Rot. Bonds1

About (3-aminophenyl)methanetriamine

(3-aminophenyl)methanetriamine (PubChem CID 175509279) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is (3-aminophenyl)methanetriamine.

Molecular Properties

Compound Name(3-aminophenyl)methanetriamine
PubChem CID175509279
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name(3-aminophenyl)methanetriamine
SMILESNc1cccc(C(N)(N)N)c1
InChIInChI=1S/C7H12N4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8-11H2
InChIKeyNNDKEEWZWXELTN-UHFFFAOYSA-N
XLogP-0.74
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylaniline;hydrobromide
CID 155928054
3-[(2R)-2-aminobutan-2-yl]aniline
CID 131128672
3-tert-butylaniline;tert-butylbenzene
CID 158494400
benzene-1,3-diamine
CID 7935
aniline;3-(trifluoromethyl)aniline
CID 160634583
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
3-(1-fluoro-2-methylpropan-2-yl)aniline
CID 105433528
1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol
CID 141417035
3-[cyclopropyl(difluoro)methyl]aniline
CID 83855657
sulfuric acid;3-(trifluoromethyl)aniline
CID 171926683

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methanetriamine?
The IUPAC name of (3-aminophenyl)methanetriamine (CID 175509279) is (3-aminophenyl)methanetriamine.
What is the SMILES notation for (3-aminophenyl)methanetriamine?
The canonical SMILES for (3-aminophenyl)methanetriamine is Nc1cccc(C(N)(N)N)c1.
What is the InChIKey of (3-aminophenyl)methanetriamine?
The InChIKey is NNDKEEWZWXELTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8-11H2.
What are the key properties of (3-aminophenyl)methanetriamine?
(3-aminophenyl)methanetriamine has a molecular weight of 152.20 g/mol, XLogP of -0.74, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methanetriamine is sourced from PubChem (CID 175509279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).