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

C14H22N2O4 — CID 103700869

IUPAC3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCOc1ccc(CNC(CCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-10(2)12(6-7-17)15-9-11-4-5-14(20-3)13(8-11)16(18)19/h4-5,8,10,12,15,17H,6-7,9H2,1-3H3
InChIKeyNOJVFSCARLRSFA-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds8

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

3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 103700869) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID103700869
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCOc1ccc(CNC(CCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-10(2)12(6-7-17)15-9-11-4-5-14(20-3)13(8-11)16(18)19/h4-5,8,10,12,15,17H,6-7,9H2,1-3H3
InChIKeyNOJVFSCARLRSFA-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

2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-2-methoxyphenol
CID 113357900
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol (CID 103700869) is 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol is COc1ccc(CNC(CCO)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is NOJVFSCARLRSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(2)12(6-7-17)15-9-11-4-5-14(20-3)13(8-11)16(18)19/h4-5,8,10,12,15,17H,6-7,9H2,1-3H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol?
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-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 3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 103700869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).