1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol

C14H22N2O4 — CID 104917652

IUPAC1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCOc1cccc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(2,3)8-10(17)9-15-11-6-5-7-12(20-4)13(11)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3
InChIKeyNWSIBJMFHGPFIX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds6

About 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol

1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol (PubChem CID 104917652) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
PubChem CID104917652
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCOc1cccc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(2,3)8-10(17)9-15-11-6-5-7-12(20-4)13(11)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3
InChIKeyNWSIBJMFHGPFIX-UHFFFAOYSA-N
XLogP2.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol (CID 104917652) is 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol is COc1cccc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The InChIKey is NWSIBJMFHGPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)8-10(17)9-15-11-6-5-7-12(20-4)13(11)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3.
What are the key properties of 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol?
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 104917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).