3-(4,5-dimethyl-2-nitroanilino)propan-1-ol

C11H16N2O3 — CID 163261578

IUPAC3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
SMILESCc1cc(NCCCO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H16N2O3/c1-8-6-10(12-4-3-5-14)11(13(15)16)7-9(8)2/h6-7,12,14H,3-5H2,1-2H3
InChIKeyKKCUUBXRTGIANB-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.01
Rot. Bonds5

About 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol

3-(4,5-dimethyl-2-nitroanilino)propan-1-ol (PubChem CID 163261578) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
PubChem CID163261578
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
SMILESCc1cc(NCCCO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H16N2O3/c1-8-6-10(12-4-3-5-14)11(13(15)16)7-9(8)2/h6-7,12,14H,3-5H2,1-2H3
InChIKeyKKCUUBXRTGIANB-UHFFFAOYSA-N
XLogP2.01
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
CID 176824039
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
CID 87923408
CID 87923408
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol (CID 163261578) is 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol is Cc1cc(NCCCO)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol?
The InChIKey is KKCUUBXRTGIANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-6-10(12-4-3-5-14)11(13(15)16)7-9(8)2/h6-7,12,14H,3-5H2,1-2H3.
What are the key properties of 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol?
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 163261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).