3-(4-nitrophenyl)-N-propylbutan-2-amine

C13H20N2O2 — CID 63200093

IUPAC3-(4-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-4-9-14-11(3)10(2)12-5-7-13(8-6-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyGPAJIHVHXRFBAD-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds6

About 3-(4-nitrophenyl)-N-propylbutan-2-amine

3-(4-nitrophenyl)-N-propylbutan-2-amine (PubChem CID 63200093) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-propylbutan-2-amine
PubChem CID63200093
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(4-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-4-9-14-11(3)10(2)12-5-7-13(8-6-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyGPAJIHVHXRFBAD-UHFFFAOYSA-N
XLogP3.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine
CID 63734653
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63200096
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
1-hexan-2-yl-4-nitrobenzene
CID 57119541
N-[1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797934

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-propylbutan-2-amine?
The IUPAC name of 3-(4-nitrophenyl)-N-propylbutan-2-amine (CID 63200093) is 3-(4-nitrophenyl)-N-propylbutan-2-amine.
What is the SMILES notation for 3-(4-nitrophenyl)-N-propylbutan-2-amine?
The canonical SMILES for 3-(4-nitrophenyl)-N-propylbutan-2-amine is CCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-propylbutan-2-amine?
The InChIKey is GPAJIHVHXRFBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-9-14-11(3)10(2)12-5-7-13(8-6-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-N-propylbutan-2-amine?
3-(4-nitrophenyl)-N-propylbutan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-propylbutan-2-amine is sourced from PubChem (CID 63200093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).