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

C16H26N2O3 — CID 103905367

IUPAC2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
SMILESCCCC(NCCCC(C)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O3/c1-3-6-16(17-10-5-7-13(2)12-19)14-8-4-9-15(11-14)18(20)21/h4,8-9,11,13,16-17,19H,3,5-7,10,12H2,1-2H3
InChIKeyFBRGQBHDRCSBMO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.43
Rot. Bonds10

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

2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol (PubChem CID 103905367) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
PubChem CID103905367
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
SMILESCCCC(NCCCC(C)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O3/c1-3-6-16(17-10-5-7-13(2)12-19)14-8-4-9-15(11-14)18(20)21/h4,8-9,11,13,16-17,19H,3,5-7,10,12H2,1-2H3
InChIKeyFBRGQBHDRCSBMO-UHFFFAOYSA-N
XLogP3.43
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.43
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-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol?
The IUPAC name of 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol (CID 103905367) is 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol.
What is the SMILES notation for 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol?
The canonical SMILES for 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol is CCCC(NCCCC(C)CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol?
The InChIKey is FBRGQBHDRCSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-6-16(17-10-5-7-13(2)12-19)14-8-4-9-15(11-14)18(20)21/h4,8-9,11,13,16-17,19H,3,5-7,10,12H2,1-2H3.
What are the key properties of 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol?
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol has a molecular weight of 294.39 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol is sourced from PubChem (CID 103905367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).