3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine

C14H22N2O2 — CID 113260560

IUPAC3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCC(NCCC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-11(15-10-9-14(2,3)4)12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3
InChIKeyBMKUNLFZCABZJH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.68
Rot. Bonds5

About 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine

3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine (PubChem CID 113260560) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
PubChem CID113260560
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCC(NCCC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-11(15-10-9-14(2,3)4)12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3
InChIKeyBMKUNLFZCABZJH-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.68
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-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
CID 63438479
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine (CID 113260560) is 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine is CC(NCCC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The InChIKey is BMKUNLFZCABZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(15-10-9-14(2,3)4)12-5-7-13(8-6-12)16(17)18/h5-8,11,15H,9-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine has a molecular weight of 250.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 113260560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).