N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine

C16H26N2O3 — CID 82925925

IUPACN-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCC(CC)CC
InChIInChI=1S/C16H26N2O3/c1-4-9-17-11-14-10-15(18(19)20)7-8-16(14)21-12-13(5-2)6-3/h7-8,10,13,17H,4-6,9,11-12H2,1-3H3
InChIKeyBZWWREDMVMLSKE-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.91
Rot. Bonds10

About N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine

N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine (PubChem CID 82925925) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
PubChem CID82925925
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc([N+](=O)[O-])ccc1OCC(CC)CC
InChIInChI=1S/C16H26N2O3/c1-4-9-17-11-14-10-15(18(19)20)7-8-16(14)21-12-13(5-2)6-3/h7-8,10,13,17H,4-6,9,11-12H2,1-3H3
InChIKeyBZWWREDMVMLSKE-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.91
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

N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 106929182
N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60888640
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine (CID 82925925) is N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine is CCCNCc1cc([N+](=O)[O-])ccc1OCC(CC)CC.
What is the InChIKey of N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine?
The InChIKey is BZWWREDMVMLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-9-17-11-14-10-15(18(19)20)7-8-16(14)21-12-13(5-2)6-3/h7-8,10,13,17H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine?
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine is sourced from PubChem (CID 82925925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).