2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine

C12H18N2O2 — CID 61167196

IUPAC2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCC(C)(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)9-13-8-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3
InChIKeyXKOCVPUDIBLTLL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.73
Rot. Bonds4

About 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine

2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine (PubChem CID 61167196) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
PubChem CID61167196
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCC(C)(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)9-13-8-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3
InChIKeyXKOCVPUDIBLTLL-UHFFFAOYSA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.73
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

2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine
CID 107898788
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine (CID 61167196) is 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine is CC(C)(C)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The InChIKey is XKOCVPUDIBLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)9-13-8-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 61167196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).