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

C12H17N3O3 — CID 80796745

IUPAC3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCN(CC1CCCO1)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-14(8-9-4-3-7-18-9)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3
InChIKeySWECESOZVRDVOW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds4

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

3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80796745) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
PubChem CID80796745
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCN(CC1CCCO1)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-14(8-9-4-3-7-18-9)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3
InChIKeySWECESOZVRDVOW-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
4-N-methyl-4-N-(oxolan-2-ylmethyl)quinoline-4,8-diamine
CID 83061179
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
3-amino-N,N-dimethyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenesulfonamide
CID 61431527
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
2-N-(oxolan-2-ylmethyl)-2-N-propylbenzene-1,2-diamine
CID 55174589
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
2-(2-aminoethyl)-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63787027
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (CID 80796745) is 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is CN(CC1CCCO1)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is SWECESOZVRDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14(8-9-4-3-7-18-9)11-6-2-5-10(13)12(11)15(16)17/h2,5-6,9H,3-4,7-8,13H2,1H3.
What are the key properties of 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 251.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80796745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).