2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline

C16H27N3O2 — CID 107351219

IUPAC2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
SMILESCCCCN(Cc1cccc([N+](=O)[O-])c1NC)C(C)CC
InChIInChI=1S/C16H27N3O2/c1-5-7-11-18(13(3)6-2)12-14-9-8-10-15(19(20)21)16(14)17-4/h8-10,13,17H,5-7,11-12H2,1-4H3
InChIKeyUNVWHBDCVMKLJZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.04
Rot. Bonds9

About 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline

2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline (PubChem CID 107351219) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
PubChem CID107351219
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
SMILESCCCCN(Cc1cccc([N+](=O)[O-])c1NC)C(C)CC
InChIInChI=1S/C16H27N3O2/c1-5-7-11-18(13(3)6-2)12-14-9-8-10-15(19(20)21)16(14)17-4/h8-10,13,17H,5-7,11-12H2,1-4H3
InChIKeyUNVWHBDCVMKLJZ-UHFFFAOYSA-N
XLogP4.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.04
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-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
CID 107351000
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
CID 56981591
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107352890
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350871

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline?
The IUPAC name of 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline (CID 107351219) is 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline?
The canonical SMILES for 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline is CCCCN(Cc1cccc([N+](=O)[O-])c1NC)C(C)CC.
What is the InChIKey of 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline?
The InChIKey is UNVWHBDCVMKLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-7-11-18(13(3)6-2)12-14-9-8-10-15(19(20)21)16(14)17-4/h8-10,13,17H,5-7,11-12H2,1-4H3.
What are the key properties of 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline?
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline has a molecular weight of 293.41 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline is sourced from PubChem (CID 107351219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).