methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine

C10H16N2O — CID 174429069

IUPACmethane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESC.Nc1cccc(CC2CO2)c1N
InChIInChI=1S/C9H12N2O.CH4/c10-8-3-1-2-6(9(8)11)4-7-5-12-7;/h1-3,7H,4-5,10-11H2;1H4
InChIKeyHVCIKFFAUZWSQU-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.43
Rot. Bonds2

About methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine

methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine (PubChem CID 174429069) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Namemethane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine
PubChem CID174429069
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Namemethane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESC.Nc1cccc(CC2CO2)c1N
InChIInChI=1S/C9H12N2O.CH4/c10-8-3-1-2-6(9(8)11)4-7-5-12-7;/h1-3,7H,4-5,10-11H2;1H4
InChIKeyHVCIKFFAUZWSQU-UHFFFAOYSA-N
XLogP1.43
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;2-[[2-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 174690186
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
azane;2-[[2-[[2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-6-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87240097
2-(1,3-dioxolan-4-ylmethyl)benzene-1,3-diamine;hydrochloride
CID 174705488
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
CID 87248140
2-[[3-(oxiran-2-ylmethyl)-2-[(E)-prop-1-enyl]phenyl]methyl]oxirane
CID 91802357
3-(methoxymethyl)benzene-1,2-diamine
CID 45116640
3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline
CID 153322619
2,3-bis(oxiran-2-ylmethyl)naphthalen-1-amine
CID 23126170
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
2-[[2-(dibromomethyl)phenyl]methyl]oxirane
CID 71442206
2-fluoro-6-(oxan-2-ylmethyl)aniline
CID 105463137

Frequently Asked Questions

What is the IUPAC name of methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine (CID 174429069) is methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine is C.Nc1cccc(CC2CO2)c1N.
What is the InChIKey of methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is HVCIKFFAUZWSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.CH4/c10-8-3-1-2-6(9(8)11)4-7-5-12-7;/h1-3,7H,4-5,10-11H2;1H4.
What are the key properties of methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine?
methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 180.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(oxiran-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 174429069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).