[4-(3-methyldiazirin-3-yl)phenyl]methanamine

C9H11N3 — CID 163612926

IUPAC[4-(3-methyldiazirin-3-yl)phenyl]methanamine
SMILESCC1(c2ccc(CN)cc2)N=N1
InChIInChI=1S/C9H11N3/c1-9(11-12-9)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
InChIKeyPHBRTDMRNBSUCW-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.78
Rot. Bonds2

About [4-(3-methyldiazirin-3-yl)phenyl]methanamine

[4-(3-methyldiazirin-3-yl)phenyl]methanamine (PubChem CID 163612926) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is [4-(3-methyldiazirin-3-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(3-methyldiazirin-3-yl)phenyl]methanamine
PubChem CID163612926
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name[4-(3-methyldiazirin-3-yl)phenyl]methanamine
SMILESCC1(c2ccc(CN)cc2)N=N1
InChIInChI=1S/C9H11N3/c1-9(11-12-9)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
InChIKeyPHBRTDMRNBSUCW-UHFFFAOYSA-N
XLogP1.78
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methyldiazirin-3-yl)phenyl]methanamine?
The IUPAC name of [4-(3-methyldiazirin-3-yl)phenyl]methanamine (CID 163612926) is [4-(3-methyldiazirin-3-yl)phenyl]methanamine.
What is the SMILES notation for [4-(3-methyldiazirin-3-yl)phenyl]methanamine?
The canonical SMILES for [4-(3-methyldiazirin-3-yl)phenyl]methanamine is CC1(c2ccc(CN)cc2)N=N1.
What is the InChIKey of [4-(3-methyldiazirin-3-yl)phenyl]methanamine?
The InChIKey is PHBRTDMRNBSUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-9(11-12-9)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3.
What are the key properties of [4-(3-methyldiazirin-3-yl)phenyl]methanamine?
[4-(3-methyldiazirin-3-yl)phenyl]methanamine has a molecular weight of 161.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyldiazirin-3-yl)phenyl]methanamine is sourced from PubChem (CID 163612926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).