2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine

C14H22N2O2 — CID 102609871

IUPAC2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
SMILESCC(C)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-11(2)14(3,4)10-15-9-12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3
InChIKeyCAQFOUAXSJWKSZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.37
Rot. Bonds6

About 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine

2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine (PubChem CID 102609871) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
PubChem CID102609871
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
SMILESCC(C)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-11(2)14(3,4)10-15-9-12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3
InChIKeyCAQFOUAXSJWKSZ-UHFFFAOYSA-N
XLogP3.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.37
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-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
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
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine (CID 102609871) is 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine is CC(C)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine?
The InChIKey is CAQFOUAXSJWKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(2)14(3,4)10-15-9-12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3.
What are the key properties of 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine?
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine has a molecular weight of 250.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 102609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).