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

C16H25ClN2O — CID 63727801

IUPAC1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccccc1Cl)N(C)CC1CCCOC1
InChIInChI=1S/C16H25ClN2O/c1-12(18)16(14-7-3-4-8-15(14)17)19(2)10-13-6-5-9-20-11-13/h3-4,7-8,12-13,16H,5-6,9-11,18H2,1-2H3
InChIKeyATKWDJYWEJGXFW-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.09
Rot. Bonds5

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

1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine (PubChem CID 63727801) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
PubChem CID63727801
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccccc1Cl)N(C)CC1CCCOC1
InChIInChI=1S/C16H25ClN2O/c1-12(18)16(14-7-3-4-8-15(14)17)19(2)10-13-6-5-9-20-11-13/h3-4,7-8,12-13,16H,5-6,9-11,18H2,1-2H3
InChIKeyATKWDJYWEJGXFW-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63726760
(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
CID 93447506
4-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]aniline
CID 63726580
1-(furan-2-yl)-1-N-methyl-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63725204
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
4-[[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]methyl]oxan-4-ol
CID 114948474
1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63727618
1-(2-chloro-6-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 104816344
N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 79533826
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
1-(2,3-dimethylphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63725937
N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine
CID 63712539

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine (CID 63727801) is 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine is CC(N)C(c1ccccc1Cl)N(C)CC1CCCOC1.
What is the InChIKey of 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
The InChIKey is ATKWDJYWEJGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(18)16(14-7-3-4-8-15(14)17)19(2)10-13-6-5-9-20-11-13/h3-4,7-8,12-13,16H,5-6,9-11,18H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine?
1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine has a molecular weight of 296.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 63727801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).