(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine

C12H18N2O2 — CID 118149789

IUPAC(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
SMILESCCCNC[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-13-9-10(2)11-4-6-12(7-5-11)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyYZKSNMISUWTJPD-SNVBAGLBSA-N
MW222.29 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine

(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine (PubChem CID 118149789) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
PubChem CID118149789
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
SMILESCCCNC[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-13-9-10(2)11-4-6-12(7-5-11)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyYZKSNMISUWTJPD-SNVBAGLBSA-N
XLogP2.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
1-hexan-2-yl-4-nitrobenzene
CID 57119541
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
N-[2-(4-nitrophenyl)propyl]pyridin-4-amine
CID 57024539
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
CID 4702443
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine?
The IUPAC name of (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine (CID 118149789) is (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine?
The canonical SMILES for (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine is CCCNC[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine?
The InChIKey is YZKSNMISUWTJPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-8-13-9-10(2)11-4-6-12(7-5-11)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine?
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 118149789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).