3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine

C12H14N4 — CID 62698436

IUPAC3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
SMILESCN(Cc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C12H14N4/c1-16(9-12-14-6-3-7-15-12)11-5-2-4-10(13)8-11/h2-8H,9,13H2,1H3
InChIKeyREHDUKVBSTULFF-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.70
Rot. Bonds3

About 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine

3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine (PubChem CID 62698436) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
PubChem CID62698436
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
SMILESCN(Cc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C12H14N4/c1-16(9-12-14-6-3-7-15-12)11-5-2-4-10(13)8-11/h2-8H,9,13H2,1H3
InChIKeyREHDUKVBSTULFF-UHFFFAOYSA-N
XLogP1.70
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-4-N-(pyrimidin-2-ylmethyl)benzene-1,4-diamine
CID 62699938
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,3-diamine
CID 63842762
3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
CID 117040974
3-N-methyl-3-N-[(2-methylquinolin-4-yl)methyl]benzene-1,3-diamine
CID 79231162
3-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-diamine
CID 39247780
3-N-methyl-3-N-[(1-propan-2-ylpyrazol-3-yl)methyl]benzene-1,3-diamine
CID 64771662
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 171753484
3-N-methyl-3-N-prop-2-ynylbenzene-1,3-diamine
CID 130948301
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
CID 61295641
N-[(3-aminophenyl)methyl]-N-methylpyridin-4-amine
CID 60877422
4-[(3-amino-N-methylanilino)methyl]benzamide
CID 61295633

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine (CID 62698436) is 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine is CN(Cc1ncccn1)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is REHDUKVBSTULFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-16(9-12-14-6-3-7-15-12)11-5-2-4-10(13)8-11/h2-8H,9,13H2,1H3.
What are the key properties of 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 214.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 62698436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).