2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine

C16H26N2O2 — CID 43082177

IUPAC2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine
SMILESCCCCC(CC)CNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-4-6-8-14(5-2)12-17-13(3)15-9-7-10-16(11-15)18(19)20/h7,9-11,13-14,17H,4-6,8,12H2,1-3H3
InChIKeyKIROBPBNMTZKOJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.46
Rot. Bonds9

About 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine

2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine (PubChem CID 43082177) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine
PubChem CID43082177
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine
SMILESCCCCC(CC)CNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O2/c1-4-6-8-14(5-2)12-17-13(3)15-9-7-10-16(11-15)18(19)20/h7,9-11,13-14,17H,4-6,8,12H2,1-3H3
InChIKeyKIROBPBNMTZKOJ-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-cyclopropyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115667947
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine?
The IUPAC name of 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine (CID 43082177) is 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine.
What is the SMILES notation for 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine?
The canonical SMILES for 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine is CCCCC(CC)CNC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine?
The InChIKey is KIROBPBNMTZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-8-14(5-2)12-17-13(3)15-9-7-10-16(11-15)18(19)20/h7,9-11,13-14,17H,4-6,8,12H2,1-3H3.
What are the key properties of 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine?
2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-(3-nitrophenyl)ethyl]hexan-1-amine is sourced from PubChem (CID 43082177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).