3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine

C12H18N2O — CID 82741229

IUPAC3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
SMILESCC1OCCC1N(C)c1cccc(N)c1
InChIInChI=1S/C12H18N2O/c1-9-12(6-7-15-9)14(2)11-5-3-4-10(13)8-11/h3-5,8-9,12H,6-7,13H2,1-2H3
InChIKeyVAPOTTFQHSVSME-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.88
Rot. Bonds2

About 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine

3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine (PubChem CID 82741229) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
PubChem CID82741229
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
SMILESCC1OCCC1N(C)c1cccc(N)c1
InChIInChI=1S/C12H18N2O/c1-9-12(6-7-15-9)14(2)11-5-3-4-10(13)8-11/h3-5,8-9,12H,6-7,13H2,1-2H3
InChIKeyVAPOTTFQHSVSME-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Morpholin-4-yl)aniline
CID 847768
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CID 39239626
3-N,N-bis(methoxyethyl)aminoacetanilide
CID 11425605
Tetrahydro-N-phenyl-3-furanamine
CID 14977997
4-(2-Methylmorpholin-4-YL)aniline
CID 16775103
2,2'-[(3-Aminophenyl)imino]bisethanol
CID 10130362
1-Amino-3-[methyl(phenyl)amino]propan-2-ol
CID 272579
4-(2,6-Dimethylmorpholino)aniline
CID 2794566
N-(2-methoxycyclohexyl)aniline
CID 2851809
Ethanol, 2,2'-((3-aminophenyl)imino)bis-, 1,1'-diacetate
CID 117756
Benzenamine, N-(2-butoxyethyl)-N-ethyl-
CID 3085985

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine (CID 82741229) is 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine is CC1OCCC1N(C)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine?
The InChIKey is VAPOTTFQHSVSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9-12(6-7-15-9)14(2)11-5-3-4-10(13)8-11/h3-5,8-9,12H,6-7,13H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine?
3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine has a molecular weight of 206.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 82741229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).