3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

C14H22N2O2 — CID 61221202

IUPAC3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCC(C)(C)CCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)9-11-15-10-8-12-4-6-13(7-5-12)16(17)18/h4-7,15H,8-11H2,1-3H3
InChIKeyVBKLWJOIXVRQTC-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.16
Rot. Bonds6

About 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (PubChem CID 61221202) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
PubChem CID61221202
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCC(C)(C)CCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)9-11-15-10-8-12-4-6-13(7-5-12)16(17)18/h4-7,15H,8-11H2,1-3H3
InChIKeyVBKLWJOIXVRQTC-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60687515
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (CID 61221202) is 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is CC(C)(C)CCNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The InChIKey is VBKLWJOIXVRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)9-11-15-10-8-12-4-6-13(7-5-12)16(17)18/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine has a molecular weight of 250.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 61221202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).