1-(2-methyl-3-nitroanilino)propan-2-ol

C10H14N2O3 — CID 63076222

IUPAC1-(2-methyl-3-nitroanilino)propan-2-ol
SMILESCc1c(NCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-7(13)6-11-9-4-3-5-10(8(9)2)12(14)15/h3-5,7,11,13H,6H2,1-2H3
InChIKeyDBDPGEQZTVSACB-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.70
Rot. Bonds4

About 1-(2-methyl-3-nitroanilino)propan-2-ol

1-(2-methyl-3-nitroanilino)propan-2-ol (PubChem CID 63076222) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(2-methyl-3-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-3-nitroanilino)propan-2-ol
PubChem CID63076222
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(2-methyl-3-nitroanilino)propan-2-ol
SMILESCc1c(NCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-7(13)6-11-9-4-3-5-10(8(9)2)12(14)15/h3-5,7,11,13H,6H2,1-2H3
InChIKeyDBDPGEQZTVSACB-UHFFFAOYSA-N
XLogP1.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitroanilino)propan-2-ol?
The IUPAC name of 1-(2-methyl-3-nitroanilino)propan-2-ol (CID 63076222) is 1-(2-methyl-3-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-(2-methyl-3-nitroanilino)propan-2-ol?
The canonical SMILES for 1-(2-methyl-3-nitroanilino)propan-2-ol is Cc1c(NCC(C)O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitroanilino)propan-2-ol?
The InChIKey is DBDPGEQZTVSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(13)6-11-9-4-3-5-10(8(9)2)12(14)15/h3-5,7,11,13H,6H2,1-2H3.
What are the key properties of 1-(2-methyl-3-nitroanilino)propan-2-ol?
1-(2-methyl-3-nitroanilino)propan-2-ol has a molecular weight of 210.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitroanilino)propan-2-ol is sourced from PubChem (CID 63076222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).