1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine

C16H26N2 — CID 55017993

IUPAC1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1C)N(C)CC1CC1
InChIInChI=1S/C16H26N2/c1-4-15(17)16(18(3)11-13-9-10-13)14-8-6-5-7-12(14)2/h5-8,13,15-16H,4,9-11,17H2,1-3H3
InChIKeyYCNINPUEMBYIHR-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.12
Rot. Bonds6

About 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine

1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine (PubChem CID 55017993) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine
PubChem CID55017993
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1C)N(C)CC1CC1
InChIInChI=1S/C16H26N2/c1-4-15(17)16(18(3)11-13-9-10-13)14-8-6-5-7-12(14)2/h5-8,13,15-16H,4,9-11,17H2,1-3H3
InChIKeyYCNINPUEMBYIHR-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(cyclopentylmethyl)-1-(2-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 63633108
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
1-N-methyl-1-N-(3-methylbutan-2-yl)-1-(2-methylphenyl)butane-1,2-diamine
CID 55018231
1-N-(cyclobutylmethyl)-1-N-methyl-1-(3-methylphenyl)butane-1,2-diamine
CID 62861456
1-(2-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-ethylbutane-1,2-diamine
CID 63954907
1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472040
1-N-(cyclopropylmethyl)-1-(2-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 55021597
1-(furan-2-yl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63725736
1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-1-(2-methylphenyl)propane-1,2-diamine
CID 79304051
1-N-butan-2-yl-1-N-butyl-1-(2-methylphenyl)butane-1,2-diamine
CID 63404265
N'-(4-ethylcyclohexyl)-N'-methyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 61450749
N'-(cyclopropylmethyl)-N'-methyl-1-phenylmethanediamine
CID 156529425

Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine?
The IUPAC name of 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine (CID 55017993) is 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine?
The canonical SMILES for 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine is CCC(N)C(c1ccccc1C)N(C)CC1CC1.
What is the InChIKey of 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine?
The InChIKey is YCNINPUEMBYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-15(17)16(18(3)11-13-9-10-13)14-8-6-5-7-12(14)2/h5-8,13,15-16H,4,9-11,17H2,1-3H3.
What are the key properties of 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine?
1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine is sourced from PubChem (CID 55017993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).