2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

C16H25ClN2 — CID 81149641

IUPAC2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-4-12(2)11-19(3)16-8-5-13(9-15(16)17)10-18-14-6-7-14/h5,8-9,12,14,18H,4,6-7,10-11H2,1-3H3
InChIKeySXKWNMFEVFNIMG-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.07
Rot. Bonds7

About 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (PubChem CID 81149641) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
PubChem CID81149641
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-4-12(2)11-19(3)16-8-5-13(9-15(16)17)10-18-14-6-7-14/h5,8-9,12,14,18H,4,6-7,10-11H2,1-3H3
InChIKeySXKWNMFEVFNIMG-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(cyclopropylamino)methyl]-N-(1-cyclopropylethyl)-N-methylaniline
CID 81148855
5-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)pyridin-2-amine
CID 62280084
2-chloro-N-(cyclopentylmethyl)-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149052
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-methylanilino]-N-cyclopropylacetamide
CID 81143504
2-chloro-N-cyclopentyl-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149552
N-[[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 55136198
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81149095
5-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)pyridin-2-amine
CID 114925468
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 81166065
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 81146399
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-methylanilino]cyclohexan-1-ol
CID 102633000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (CID 81149641) is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1ccc(CNC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The InChIKey is SXKWNMFEVFNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-12(2)11-19(3)16-8-5-13(9-15(16)17)10-18-14-6-7-14/h5,8-9,12,14,18H,4,6-7,10-11H2,1-3H3.
What are the key properties of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline has a molecular weight of 280.84 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 81149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).