2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline

C16H25N3O2 — CID 107351347

IUPAC2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN(CC)CC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-17-16-14(6-5-7-15(16)19(20)21)12-18(4-2)11-13-8-9-13/h5-7,13,17H,3-4,8-12H2,1-2H3
InChIKeySXVZOQMTPUODOB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.65
Rot. Bonds9

About 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline

2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline (PubChem CID 107351347) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
PubChem CID107351347
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN(CC)CC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-17-16-14(6-5-7-15(16)19(20)21)12-18(4-2)11-13-8-9-13/h5-7,13,17H,3-4,8-12H2,1-2H3
InChIKeySXVZOQMTPUODOB-UHFFFAOYSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
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

2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline (CID 107351347) is 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline is CCCNc1c(CN(CC)CC2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline?
The InChIKey is SXVZOQMTPUODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-10-17-16-14(6-5-7-15(16)19(20)21)12-18(4-2)11-13-8-9-13/h5-7,13,17H,3-4,8-12H2,1-2H3.
What are the key properties of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline?
2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline has a molecular weight of 291.39 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107351347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).