3-methyl-5-(4-nitrophenyl)pentan-2-amine

C12H18N2O2 — CID 60995952

IUPAC3-methyl-5-(4-nitrophenyl)pentan-2-amine
SMILESCC(N)C(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-9(10(2)13)3-4-11-5-7-12(8-6-11)14(15)16/h5-10H,3-4,13H2,1-2H3
InChIKeyILBXDTTZLJSVCM-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.51
Rot. Bonds5

About 3-methyl-5-(4-nitrophenyl)pentan-2-amine

3-methyl-5-(4-nitrophenyl)pentan-2-amine (PubChem CID 60995952) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)pentan-2-amine
PubChem CID60995952
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-5-(4-nitrophenyl)pentan-2-amine
SMILESCC(N)C(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-9(10(2)13)3-4-11-5-7-12(8-6-11)14(15)16/h5-10H,3-4,13H2,1-2H3
InChIKeyILBXDTTZLJSVCM-UHFFFAOYSA-N
XLogP2.51
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.51
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

4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
CID 66228844
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)pentan-2-amine?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)pentan-2-amine (CID 60995952) is 3-methyl-5-(4-nitrophenyl)pentan-2-amine.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)pentan-2-amine?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)pentan-2-amine is CC(N)C(C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)pentan-2-amine?
The InChIKey is ILBXDTTZLJSVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(10(2)13)3-4-11-5-7-12(8-6-11)14(15)16/h5-10H,3-4,13H2,1-2H3.
What are the key properties of 3-methyl-5-(4-nitrophenyl)pentan-2-amine?
3-methyl-5-(4-nitrophenyl)pentan-2-amine has a molecular weight of 222.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 60995952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).