2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol

C14H22N2O3 — CID 103859629

IUPAC2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
SMILESCc1ccc(CNCCCC(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11(10-17)4-3-7-15-9-13-6-5-12(2)14(8-13)16(18)19/h5-6,8,11,15,17H,3-4,7,9-10H2,1-2H3
InChIKeyFYNIMZFPAMZTFF-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.40
Rot. Bonds8

About 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol

2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 103859629) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
PubChem CID103859629
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
SMILESCc1ccc(CNCCCC(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11(10-17)4-3-7-15-9-13-6-5-12(2)14(8-13)16(18)19/h5-6,8,11,15,17H,3-4,7,9-10H2,1-2H3
InChIKeyFYNIMZFPAMZTFF-UHFFFAOYSA-N
XLogP2.40
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.40
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-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol (CID 103859629) is 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol is Cc1ccc(CNCCCC(C)CO)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is FYNIMZFPAMZTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(10-17)4-3-7-15-9-13-6-5-12(2)14(8-13)16(18)19/h5-6,8,11,15,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.40, 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-methyl-3-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 103859629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).