1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol

C14H22N2O4 — CID 111119053

IUPAC1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
SMILESCCC(C)C(O)CNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-10(2)13(17)9-15-8-11-5-6-14(20-3)12(7-11)16(18)19/h5-7,10,13,15,17H,4,8-9H2,1-3H3
InChIKeySCDZWAUAEGSUDL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds8

About 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol

1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol (PubChem CID 111119053) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
PubChem CID111119053
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
SMILESCCC(C)C(O)CNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-10(2)13(17)9-15-8-11-5-6-14(20-3)12(7-11)16(18)19/h5-7,10,13,15,17H,4,8-9H2,1-3H3
InChIKeySCDZWAUAEGSUDL-UHFFFAOYSA-N
XLogP2.10
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.10
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

N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905261
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol (CID 111119053) is 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol is CCC(C)C(O)CNCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol?
The InChIKey is SCDZWAUAEGSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-10(2)13(17)9-15-8-11-5-6-14(20-3)12(7-11)16(18)19/h5-7,10,13,15,17H,4,8-9H2,1-3H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol?
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol is sourced from PubChem (CID 111119053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).