N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline

C17H28N2 — CID 55039009

IUPACN-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
SMILESCCCCN(CC)c1ccc(CNC2CC2)c(C)c1
InChIInChI=1S/C17H28N2/c1-4-6-11-19(5-2)17-10-7-15(14(3)12-17)13-18-16-8-9-16/h7,10,12,16,18H,4-6,8-9,11,13H2,1-3H3
InChIKeyKDFLLBPETYEMIJ-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.87
Rot. Bonds8

About N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline

N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline (PubChem CID 55039009) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
PubChem CID55039009
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC NameN-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
SMILESCCCCN(CC)c1ccc(CNC2CC2)c(C)c1
InChIInChI=1S/C17H28N2/c1-4-6-11-19(5-2)17-10-7-15(14(3)12-17)13-18-16-8-9-16/h7,10,12,16,18H,4-6,8-9,11,13H2,1-3H3
InChIKeyKDFLLBPETYEMIJ-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62129967
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethylaniline
CID 62136200
N-butyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-3-methylaniline
CID 63058733
4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline
CID 145098744
N-butyl-3-[(cyclopropylamino)methyl]-N-ethyl-5-fluoroaniline
CID 106532103
2-[4-[(cyclopropylamino)methyl]-3-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481489
2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190010
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
4-[(cyclopropylamino)methyl]-N-(1-methoxypropan-2-yl)-N,3-dimethylaniline
CID 62135055
4-[(tert-butylamino)methyl]-N-ethyl-3-methyl-N-propylaniline
CID 62135693
4-(chloromethyl)-N-ethyl-3-methyl-N-propylaniline
CID 62129296

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline?
The IUPAC name of N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline (CID 55039009) is N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline.
What is the SMILES notation for N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline?
The canonical SMILES for N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline is CCCCN(CC)c1ccc(CNC2CC2)c(C)c1.
What is the InChIKey of N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline?
The InChIKey is KDFLLBPETYEMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-6-11-19(5-2)17-10-7-15(14(3)12-17)13-18-16-8-9-16/h7,10,12,16,18H,4-6,8-9,11,13H2,1-3H3.
What are the key properties of N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline?
N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline has a molecular weight of 260.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline is sourced from PubChem (CID 55039009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).