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

C14H22N2O2 — CID 115718046

IUPAC2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCCC(CC)CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-4-12(5-2)10-15-11(3)13-6-8-14(9-7-13)16(17)18/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyPYFZMSYTRXMRQS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.68
Rot. Bonds7

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

2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine (PubChem CID 115718046) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
PubChem CID115718046
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCCC(CC)CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2/c1-4-12(5-2)10-15-11(3)13-6-8-14(9-7-13)16(17)18/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyPYFZMSYTRXMRQS-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
CID 43297383
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine
CID 43082177
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
1-(4-nitrophenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]ethanamine
CID 103742159

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The IUPAC name of 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine (CID 115718046) is 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine.
What is the SMILES notation for 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The canonical SMILES for 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine is CCC(CC)CNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
The InChIKey is PYFZMSYTRXMRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-12(5-2)10-15-11(3)13-6-8-14(9-7-13)16(17)18/h6-9,11-12,15H,4-5,10H2,1-3H3.
What are the key properties of 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine?
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine has a molecular weight of 250.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 115718046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).