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

C18H30N2O — CID 63727618

IUPAC1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)cc1)N(C)CC1CCCOC1
InChIInChI=1S/C18H30N2O/c1-4-17(19)18(16-9-7-14(2)8-10-16)20(3)12-15-6-5-11-21-13-15/h7-10,15,17-18H,4-6,11-13,19H2,1-3H3
InChIKeyBNPGWXPGRABJAZ-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.13
Rot. Bonds6

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

1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine (PubChem CID 63727618) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
PubChem CID63727618
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)cc1)N(C)CC1CCCOC1
InChIInChI=1S/C18H30N2O/c1-4-17(19)18(16-9-7-14(2)8-10-16)20(3)12-15-6-5-11-21-13-15/h7-10,15,17-18H,4-6,11-13,19H2,1-3H3
InChIKeyBNPGWXPGRABJAZ-UHFFFAOYSA-N
XLogP3.13
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-yl)-1-N-methyl-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63725204
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63726256
1-N-(cyclobutylmethyl)-1-N-methyl-1-(3-methylphenyl)butane-1,2-diamine
CID 62861456
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
4-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]aniline
CID 63726580
2-N-methyl-2-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63725583
1-(4-fluorophenyl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 107521298
1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63727801
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63726760
1-[[2-amino-1-(4-methylphenyl)butyl]-methylamino]propan-2-ol
CID 62333821
1-(4-ethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63713345

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine (CID 63727618) is 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine is CCC(N)C(c1ccc(C)cc1)N(C)CC1CCCOC1.
What is the InChIKey of 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine?
The InChIKey is BNPGWXPGRABJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-17(19)18(16-9-7-14(2)8-10-16)20(3)12-15-6-5-11-21-13-15/h7-10,15,17-18H,4-6,11-13,19H2,1-3H3.
What are the key properties of 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine?
1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine has a molecular weight of 290.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 63727618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).