1-(4-nitrophenyl)-N-propylpentan-2-amine

C14H22N2O2 — CID 55138222

IUPAC1-(4-nitrophenyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-3-5-13(15-10-4-2)11-12-6-8-14(9-7-12)16(17)18/h6-9,13,15H,3-5,10-11H2,1-2H3
InChIKeyCWYVBYKNPNYXKT-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds8

About 1-(4-nitrophenyl)-N-propylpentan-2-amine

1-(4-nitrophenyl)-N-propylpentan-2-amine (PubChem CID 55138222) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-propylpentan-2-amine
PubChem CID55138222
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(4-nitrophenyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-3-5-13(15-10-4-2)11-12-6-8-14(9-7-12)16(17)18/h6-9,13,15H,3-5,10-11H2,1-2H3
InChIKeyCWYVBYKNPNYXKT-UHFFFAOYSA-N
XLogP3.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
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

(2S)-N-hydroxy-3-(4-nitrophenyl)-2-(propylamino)propanamide
CID 87750218
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
4-cyclopentyl-N-ethyl-1-(4-nitrophenyl)butan-2-amine
CID 61065009
N-ethyl-4-methyl-1-(4-nitrophenyl)hexan-2-amine
CID 114875092
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
N-[1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797934
N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine
CID 114825861
5,5,5-trifluoro-1-(4-fluorophenyl)-N-propylpentan-2-amine
CID 64564942
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
1-(4-ethylphenyl)-N-propylnonan-2-amine
CID 115803240
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-propylpentan-2-amine?
The IUPAC name of 1-(4-nitrophenyl)-N-propylpentan-2-amine (CID 55138222) is 1-(4-nitrophenyl)-N-propylpentan-2-amine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-propylpentan-2-amine?
The canonical SMILES for 1-(4-nitrophenyl)-N-propylpentan-2-amine is CCCNC(CCC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-propylpentan-2-amine?
The InChIKey is CWYVBYKNPNYXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-5-13(15-10-4-2)11-12-6-8-14(9-7-12)16(17)18/h6-9,13,15H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-N-propylpentan-2-amine?
1-(4-nitrophenyl)-N-propylpentan-2-amine has a molecular weight of 250.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-propylpentan-2-amine is sourced from PubChem (CID 55138222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).