N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine

C17H28N2O — CID 63712539

IUPACN'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine
SMILESCc1ccccc1C(N)CCN(C)CC1CCCOC1
InChIInChI=1S/C17H28N2O/c1-14-6-3-4-8-16(14)17(18)9-10-19(2)12-15-7-5-11-20-13-15/h3-4,6,8,15,17H,5,7,9-13,18H2,1-2H3
InChIKeyYWSBYTPOKASANP-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.74
Rot. Bonds6

About N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine

N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine (PubChem CID 63712539) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine
PubChem CID63712539
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine
SMILESCc1ccccc1C(N)CCN(C)CC1CCCOC1
InChIInChI=1S/C17H28N2O/c1-14-6-3-4-8-16(14)17(18)9-10-19(2)12-15-7-5-11-20-13-15/h3-4,6,8,15,17H,5,7,9-13,18H2,1-2H3
InChIKeyYWSBYTPOKASANP-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine (CID 63712539) is N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine is Cc1ccccc1C(N)CCN(C)CC1CCCOC1.
What is the InChIKey of N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine?
The InChIKey is YWSBYTPOKASANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14-6-3-4-8-16(14)17(18)9-10-19(2)12-15-7-5-11-20-13-15/h3-4,6,8,15,17H,5,7,9-13,18H2,1-2H3.
What are the key properties of N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine?
N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine has a molecular weight of 276.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 63712539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).