4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline

C16H25N3O2 — CID 62183109

IUPAC4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN(C)C(C)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-4-9-17-15-8-5-13(10-16(15)19(20)21)11-18(3)12(2)14-6-7-14/h5,8,10,12,14,17H,4,6-7,9,11H2,1-3H3
InChIKeyMBYMDBFFPBMKNB-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.65
Rot. Bonds8

About 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline

4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline (PubChem CID 62183109) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
PubChem CID62183109
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN(C)C(C)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-4-9-17-15-8-5-13(10-16(15)19(20)21)11-18(3)12(2)14-6-7-14/h5,8,10,12,14,17H,4,6-7,9,11H2,1-3H3
InChIKeyMBYMDBFFPBMKNB-UHFFFAOYSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.65
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

4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
CID 115987348
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
4-(cyclopropylmethoxymethyl)-2-nitro-N-propylaniline
CID 55044979
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
CID 81063031
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62247043
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The IUPAC name of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline (CID 62183109) is 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The canonical SMILES for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline is CCCNc1ccc(CN(C)C(C)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
The InChIKey is MBYMDBFFPBMKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-9-17-15-8-5-13(10-16(15)19(20)21)11-18(3)12(2)14-6-7-14/h5,8,10,12,14,17H,4,6-7,9,11H2,1-3H3.
What are the key properties of 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline?
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline has a molecular weight of 291.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 62183109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).