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

C14H22N2O3 — CID 107270181

IUPAC5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
SMILESCCC(NCCCC(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-14(15-9-5-6-11(2)17)12-7-4-8-13(10-12)16(18)19/h4,7-8,10-11,14-15,17H,3,5-6,9H2,1-2H3
InChIKeyBMBCFCFDGDZGON-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.80
Rot. Bonds8

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

5-[1-(3-nitrophenyl)propylamino]pentan-2-ol (PubChem CID 107270181) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol.

Molecular Properties

Compound Name5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
PubChem CID107270181
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
SMILESCCC(NCCCC(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-14(15-9-5-6-11(2)17)12-7-4-8-13(10-12)16(18)19/h4,7-8,10-11,14-15,17H,3,5-6,9H2,1-2H3
InChIKeyBMBCFCFDGDZGON-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The IUPAC name of 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol (CID 107270181) is 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol.
What is the SMILES notation for 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The canonical SMILES for 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol is CCC(NCCCC(C)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The InChIKey is BMBCFCFDGDZGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-14(15-9-5-6-11(2)17)12-7-4-8-13(10-12)16(18)19/h4,7-8,10-11,14-15,17H,3,5-6,9H2,1-2H3.
What are the key properties of 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol has a molecular weight of 266.34 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-nitrophenyl)propylamino]pentan-2-ol is sourced from PubChem (CID 107270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).