1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine

C19H32N2 — CID 63406157

IUPAC1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(C)c1)N(C)C1CCC(C)CC1
InChIInChI=1S/C19H32N2/c1-5-18(20)19(16-8-6-7-15(3)13-16)21(4)17-11-9-14(2)10-12-17/h6-8,13-14,17-19H,5,9-12,20H2,1-4H3
InChIKeySFIIWKGXQKKCIO-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.28
Rot. Bonds5

About 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine

1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine (PubChem CID 63406157) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine
PubChem CID63406157
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(C)c1)N(C)C1CCC(C)CC1
InChIInChI=1S/C19H32N2/c1-5-18(20)19(16-8-6-7-15(3)13-16)21(4)17-11-9-14(2)10-12-17/h6-8,13-14,17-19H,5,9-12,20H2,1-4H3
InChIKeySFIIWKGXQKKCIO-UHFFFAOYSA-N
XLogP4.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine (CID 63406157) is 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine is CCC(N)C(c1cccc(C)c1)N(C)C1CCC(C)CC1.
What is the InChIKey of 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine?
The InChIKey is SFIIWKGXQKKCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-18(20)19(16-8-6-7-15(3)13-16)21(4)17-11-9-14(2)10-12-17/h6-8,13-14,17-19H,5,9-12,20H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine?
1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine has a molecular weight of 288.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine is sourced from PubChem (CID 63406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).