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

C17H28N2O2 — CID 63726760

IUPAC1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
SMILESCOc1cccc(C(C(C)N)N(C)CC2CCCOC2)c1
InChIInChI=1S/C17H28N2O2/c1-13(18)17(15-7-4-8-16(10-15)20-3)19(2)11-14-6-5-9-21-12-14/h4,7-8,10,13-14,17H,5-6,9,11-12,18H2,1-3H3
InChIKeyBCSQAZUBAGCSNV-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.44
Rot. Bonds6

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

1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine (PubChem CID 63726760) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
PubChem CID63726760
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
SMILESCOc1cccc(C(C(C)N)N(C)CC2CCCOC2)c1
InChIInChI=1S/C17H28N2O2/c1-13(18)17(15-7-4-8-16(10-15)20-3)19(2)11-14-6-5-9-21-12-14/h4,7-8,10,13-14,17H,5-6,9,11-12,18H2,1-3H3
InChIKeyBCSQAZUBAGCSNV-UHFFFAOYSA-N
XLogP2.44
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]phenol
CID 82980691
1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63727801
1-(4-methoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]propan-1-ol
CID 63712304
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
1-(3-methoxyphenyl)-2-[methyl(oxolan-3-ylmethyl)amino]ethanol
CID 111799291
4-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]aniline
CID 63726580
1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 63694101
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
4-methoxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 115414154
1-(3-bromophenyl)-1-N-(cyclopropylmethyl)-1-N-methylpropane-1,2-diamine
CID 55019916
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 62862003
(1R)-1-(3-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81376792

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine (CID 63726760) is 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine is COc1cccc(C(C(C)N)N(C)CC2CCCOC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The InChIKey is BCSQAZUBAGCSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(18)17(15-7-4-8-16(10-15)20-3)19(2)11-14-6-5-9-21-12-14/h4,7-8,10,13-14,17H,5-6,9,11-12,18H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine has a molecular weight of 292.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 63726760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).