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

C13H20N2O3 — CID 62692225

IUPAC2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
SMILESCCC(C)CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-3-11(2)10-14-8-9-18-13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyBMZDPNLJUKMPGE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.61
Rot. Bonds8

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

2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine (PubChem CID 62692225) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
PubChem CID62692225
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
SMILESCCC(C)CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-3-11(2)10-14-8-9-18-13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyBMZDPNLJUKMPGE-UHFFFAOYSA-N
XLogP2.61
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.61
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

2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine?
The IUPAC name of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine (CID 62692225) is 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine is CCC(C)CNCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine?
The InChIKey is BMZDPNLJUKMPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-11(2)10-14-8-9-18-13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine?
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.61, 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]butan-1-amine is sourced from PubChem (CID 62692225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).