2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol

C13H20N2O3 — CID 103859631

IUPAC2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
SMILESCC(CO)CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-11(10-16)3-2-8-14-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyOJYQBOIPWXLPHV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds8

About 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol

2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 103859631) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
PubChem CID103859631
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
SMILESCC(CO)CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-11(10-16)3-2-8-14-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyOJYQBOIPWXLPHV-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol (CID 103859631) is 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol is CC(CO)CCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is OJYQBOIPWXLPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11(10-16)3-2-8-14-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,2-3,8-10H2,1H3.
What are the key properties of 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol?
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 103859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).