N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine

C13H20N2O3 — CID 82709613

IUPACN-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NOCC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-13(14-18-9-10(2)3)11-6-5-7-12(8-11)15(16)17/h5-8,10,13-14H,4,9H2,1-3H3
InChIKeyJLCREEOXHQYYSU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.22
Rot. Bonds7

About N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine

N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine (PubChem CID 82709613) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
PubChem CID82709613
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NOCC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-13(14-18-9-10(2)3)11-6-5-7-12(8-11)15(16)17/h5-8,10,13-14H,4,9H2,1-3H3
InChIKeyJLCREEOXHQYYSU-UHFFFAOYSA-N
XLogP3.22
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.22
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'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine?
The IUPAC name of N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine (CID 82709613) is N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine?
The canonical SMILES for N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine is CCC(NOCC(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine?
The InChIKey is JLCREEOXHQYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-13(14-18-9-10(2)3)11-6-5-7-12(8-11)15(16)17/h5-8,10,13-14H,4,9H2,1-3H3.
What are the key properties of N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine?
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 82709613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).