N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine

C22H46N2 — CID 68744970

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine
SMILESCC(C)C(C(C)C)N(CC1CCCC(CN)C1)C(C(C)C)C(C)C
InChIInChI=1S/C22H46N2/c1-15(2)21(16(3)4)24(22(17(5)6)18(7)8)14-20-11-9-10-19(12-20)13-23/h15-22H,9-14,23H2,1-8H3
InChIKeyWLRLURBYGYVBPA-UHFFFAOYSA-N
MW338.62 g/mol
LogP5.41
Rot. Bonds9

About N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine

N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine (PubChem CID 68744970) has the molecular formula C22H46N2 and a molecular weight of 338.62 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine
PubChem CID68744970
Molecular FormulaC22H46N2
Molecular Weight338.62 g/mol
Exact Mass338.37
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine
SMILESCC(C)C(C(C)C)N(CC1CCCC(CN)C1)C(C(C)C)C(C)C
InChIInChI=1S/C22H46N2/c1-15(2)21(16(3)4)24(22(17(5)6)18(7)8)14-20-11-9-10-19(12-20)13-23/h15-22H,9-14,23H2,1-8H3
InChIKeyWLRLURBYGYVBPA-UHFFFAOYSA-N
XLogP5.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine (CID 68744970) is N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine is CC(C)C(C(C)C)N(CC1CCCC(CN)C1)C(C(C)C)C(C)C.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine?
The InChIKey is WLRLURBYGYVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2/c1-15(2)21(16(3)4)24(22(17(5)6)18(7)8)14-20-11-9-10-19(12-20)13-23/h15-22H,9-14,23H2,1-8H3.
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine has a molecular weight of 338.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-N-(2,4-dimethylpentan-3-yl)-2,4-dimethylpentan-3-amine is sourced from PubChem (CID 68744970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).