N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine

C12H18N2O3 — CID 43277766

IUPACN-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-7-17-12-6-5-10(9-13-4-2)8-11(12)14(15)16/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyDAGVPRLRCHZTIH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.49
Rot. Bonds7

About N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine

N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine (PubChem CID 43277766) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
PubChem CID43277766
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1ccc(CNCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-7-17-12-6-5-10(9-13-4-2)8-11(12)14(15)16/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyDAGVPRLRCHZTIH-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine (CID 43277766) is N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine is CCCOc1ccc(CNCC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine?
The InChIKey is DAGVPRLRCHZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-7-17-12-6-5-10(9-13-4-2)8-11(12)14(15)16/h5-6,8,13H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine?
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine has a molecular weight of 238.29 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 43277766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).