2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine

C14H22N2O3 — CID 61469674

IUPAC2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
SMILESCCC(NCCOc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-4-14(11(2)3)15-9-10-19-13-7-5-12(6-8-13)16(17)18/h5-8,11,14-15H,4,9-10H2,1-3H3
InChIKeyGCWQGAZBEYFZTA-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.00
Rot. Bonds8

About 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine

2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine (PubChem CID 61469674) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
PubChem CID61469674
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
SMILESCCC(NCCOc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-4-14(11(2)3)15-9-10-19-13-7-5-12(6-8-13)16(17)18/h5-8,11,14-15H,4,9-10H2,1-3H3
InChIKeyGCWQGAZBEYFZTA-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
CID 106160895
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine?
The IUPAC name of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine (CID 61469674) is 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine.
What is the SMILES notation for 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine?
The canonical SMILES for 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine is CCC(NCCOc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine?
The InChIKey is GCWQGAZBEYFZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-14(11(2)3)15-9-10-19-13-7-5-12(6-8-13)16(17)18/h5-8,11,14-15H,4,9-10H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine?
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine has a molecular weight of 266.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine is sourced from PubChem (CID 61469674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).