3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol

C14H22N2O5 — CID 82833768

IUPAC3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
SMILESCC(C)CNCc1ccc(OCC(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5/c1-10(2)6-15-7-11-3-4-14(13(5-11)16(19)20)21-9-12(18)8-17/h3-5,10,12,15,17-18H,6-9H2,1-2H3
InChIKeyRQMRKSXENLGSEA-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.07
Rot. Bonds9

About 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol

3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol (PubChem CID 82833768) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
PubChem CID82833768
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
SMILESCC(C)CNCc1ccc(OCC(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O5/c1-10(2)6-15-7-11-3-4-14(13(5-11)16(19)20)21-9-12(18)8-17/h3-5,10,12,15,17-18H,6-9H2,1-2H3
InChIKeyRQMRKSXENLGSEA-UHFFFAOYSA-N
XLogP1.07
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol (CID 82833768) is 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol is CC(C)CNCc1ccc(OCC(O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol?
The InChIKey is RQMRKSXENLGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-10(2)6-15-7-11-3-4-14(13(5-11)16(19)20)21-9-12(18)8-17/h3-5,10,12,15,17-18H,6-9H2,1-2H3.
What are the key properties of 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol?
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol has a molecular weight of 298.34 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol is sourced from PubChem (CID 82833768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).