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

C12H18N2O3 — CID 62348383

IUPACN-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H18N2O3/c1-3-6-13-7-8-17-12-5-4-11(14(15)16)9-10(12)2/h4-5,9,13H,3,6-8H2,1-2H3
InChIKeyDPHKRQLBOJKCCU-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.28
Rot. Bonds7

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

N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine (PubChem CID 62348383) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
PubChem CID62348383
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H18N2O3/c1-3-6-13-7-8-17-12-5-4-11(14(15)16)9-10(12)2/h4-5,9,13H,3,6-8H2,1-2H3
InChIKeyDPHKRQLBOJKCCU-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.28
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

1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
N-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]propan-1-amine
CID 62098823
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine (CID 62348383) is N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine is CCCNCCOc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine?
The InChIKey is DPHKRQLBOJKCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-13-7-8-17-12-5-4-11(14(15)16)9-10(12)2/h4-5,9,13H,3,6-8H2,1-2H3.
What are the key properties of N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine?
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 62348383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).