2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine

C16H26N2O2 — CID 43731079

IUPAC2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
SMILESCC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-12(17-16(5,6)11-15(2,3)4)13-8-7-9-14(10-13)18(19)20/h7-10,12,17H,11H2,1-6H3
InChIKeyQXWNAVBPRSSKOH-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.46
Rot. Bonds5

About 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine

2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine (PubChem CID 43731079) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
PubChem CID43731079
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
SMILESCC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-12(17-16(5,6)11-15(2,3)4)13-8-7-9-14(10-13)18(19)20/h7-10,12,17H,11H2,1-6H3
InChIKeyQXWNAVBPRSSKOH-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.46
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

2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
2-ethoxy-2-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 114940764
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine?
The IUPAC name of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine (CID 43731079) is 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine?
The canonical SMILES for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine is CC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine?
The InChIKey is QXWNAVBPRSSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(17-16(5,6)11-15(2,3)4)13-8-7-9-14(10-13)18(19)20/h7-10,12,17H,11H2,1-6H3.
What are the key properties of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine?
2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine is sourced from PubChem (CID 43731079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).