2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline

C13H20N2O3 — CID 62194983

IUPAC2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
SMILESCCCNc1ccc(COC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-7-14-12-6-5-11(9-18-10(2)3)8-13(12)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyCZSPVRMLLOGFAK-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.34
Rot. Bonds7

About 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline

2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline (PubChem CID 62194983) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline.

Molecular Properties

Compound Name2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
PubChem CID62194983
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
SMILESCCCNc1ccc(COC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-7-14-12-6-5-11(9-18-10(2)3)8-13(12)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyCZSPVRMLLOGFAK-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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'}

Analyze 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
CID 102985036
4-(cyclopropylmethoxymethyl)-2-nitro-N-propylaniline
CID 55044979
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183109
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
CID 81063031
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
[2-nitro-4-(octan-2-yloxymethyl)phenyl]hydrazine
CID 62244152
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline?
The IUPAC name of 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline (CID 62194983) is 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline.
What is the SMILES notation for 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline?
The canonical SMILES for 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline is CCCNc1ccc(COC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline?
The InChIKey is CZSPVRMLLOGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-7-14-12-6-5-11(9-18-10(2)3)8-13(12)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3.
What are the key properties of 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline?
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline has a molecular weight of 252.31 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline is sourced from PubChem (CID 62194983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).