[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol

C13H20N2O4 — CID 55010631

IUPAC[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
SMILESCCN(c1ccc(CO)cc1[N+](=O)[O-])C(C)COC
InChIInChI=1S/C13H20N2O4/c1-4-14(10(2)9-19-3)12-6-5-11(8-16)7-13(12)15(17)18/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyNMTICBZVZIAYQE-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.95
Rot. Bonds7

About [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol

[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol (PubChem CID 55010631) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
PubChem CID55010631
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
SMILESCCN(c1ccc(CO)cc1[N+](=O)[O-])C(C)COC
InChIInChI=1S/C13H20N2O4/c1-4-14(10(2)9-19-3)12-6-5-11(8-16)7-13(12)15(17)18/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyNMTICBZVZIAYQE-UHFFFAOYSA-N
XLogP1.95
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
[3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005430
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
CID 61451352
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol (CID 55010631) is [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol is CCN(c1ccc(CO)cc1[N+](=O)[O-])C(C)COC.
What is the InChIKey of [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol?
The InChIKey is NMTICBZVZIAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-14(10(2)9-19-3)12-6-5-11(8-16)7-13(12)15(17)18/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol?
[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol has a molecular weight of 268.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 55010631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).