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

C14H22N2O4 — CID 111432912

IUPAC2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)NCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-7-14(2,10-17)15-9-11-5-6-13(20-3)12(8-11)16(18)19/h5-6,8,15,17H,4,7,9-10H2,1-3H3
InChIKeyTZLGZZZVQHXUGO-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds8

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

2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol (PubChem CID 111432912) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
PubChem CID111432912
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)NCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-7-14(2,10-17)15-9-11-5-6-13(20-3)12(8-11)16(18)19/h5-6,8,15,17H,4,7,9-10H2,1-3H3
InChIKeyTZLGZZZVQHXUGO-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2-methylpentan-1-ol
CID 111456696
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol (CID 111432912) is 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol is CCCC(C)(CO)NCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The InChIKey is TZLGZZZVQHXUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-7-14(2,10-17)15-9-11-5-6-13(20-3)12(8-11)16(18)19/h5-6,8,15,17H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol?
2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 111432912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).