3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline

C16H26N2 — CID 78973865

IUPAC3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
SMILESCc1c(N)cccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C16H26N2/c1-12(2)9-10-18(15-7-8-15)11-14-5-4-6-16(17)13(14)3/h4-6,12,15H,7-11,17H2,1-3H3
InChIKeyCQHDUQPCVLFXGB-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.59
Rot. Bonds6

About 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline

3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline (PubChem CID 78973865) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
PubChem CID78973865
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
SMILESCc1c(N)cccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C16H26N2/c1-12(2)9-10-18(15-7-8-15)11-14-5-4-6-16(17)13(14)3/h4-6,12,15H,7-11,17H2,1-3H3
InChIKeyCQHDUQPCVLFXGB-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
3-[[butyl(cyclopropyl)amino]methyl]-2-methylaniline
CID 61440649
2-methyl-3-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 61439450
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 78973855
2-methyl-3-[[2-methylpropyl(propan-2-yl)amino]methyl]aniline
CID 55001135
2-[[cyclopropyl(2-methylpentyl)amino]methyl]aniline
CID 62265361
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
N-(3-methylbutyl)-N-[[2-methyl-5-(methylaminomethyl)furan-3-yl]methyl]cyclopropanamine
CID 78990082
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 78987355

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline?
The IUPAC name of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline (CID 78973865) is 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline.
What is the SMILES notation for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline?
The canonical SMILES for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline is Cc1c(N)cccc1CN(CCC(C)C)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline?
The InChIKey is CQHDUQPCVLFXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-12(2)9-10-18(15-7-8-15)11-14-5-4-6-16(17)13(14)3/h4-6,12,15H,7-11,17H2,1-3H3.
What are the key properties of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline?
3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline has a molecular weight of 246.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline is sourced from PubChem (CID 78973865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).