[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine

C12H18N2O4 — CID 65176012

IUPAC[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
SMILESCCOCCCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-17-6-3-7-18-12-5-4-10(9-13)8-11(12)14(15)16/h4-5,8H,2-3,6-7,9,13H2,1H3
InChIKeyJLUHYFOWOAISRJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.86
Rot. Bonds8

About [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine

[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine (PubChem CID 65176012) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
PubChem CID65176012
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
SMILESCCOCCCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-17-6-3-7-18-12-5-4-10(9-13)8-11(12)14(15)16/h4-5,8H,2-3,6-7,9,13H2,1H3
InChIKeyJLUHYFOWOAISRJ-UHFFFAOYSA-N
XLogP1.86
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine?
The IUPAC name of [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine (CID 65176012) is [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine?
The canonical SMILES for [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine is CCOCCCOc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine?
The InChIKey is JLUHYFOWOAISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-17-6-3-7-18-12-5-4-10(9-13)8-11(12)14(15)16/h4-5,8H,2-3,6-7,9,13H2,1H3.
What are the key properties of [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine?
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine has a molecular weight of 254.29 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine is sourced from PubChem (CID 65176012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).