1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine

C15H23ClN2O2 — CID 65021918

IUPAC1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-18(12-5-7-20-8-6-12)14(10-17)11-3-4-15(19-2)13(16)9-11/h3-4,9,12,14H,5-8,10,17H2,1-2H3
InChIKeyKQFRYPKYSZASIY-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.46
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 65021918) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
PubChem CID65021918
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-18(12-5-7-20-8-6-12)14(10-17)11-3-4-15(19-2)13(16)9-11/h3-4,9,12,14H,5-8,10,17H2,1-2H3
InChIKeyKQFRYPKYSZASIY-UHFFFAOYSA-N
XLogP2.46
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610889
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 65021924
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610904
1-(4-methoxy-3-methylphenyl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 62132615
N-methyl-N-(oxan-4-yl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 62495950
N-methyl-N-(oxan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43610867
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
CID 107397774
1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
2-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 65021633
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 82734256
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (CID 65021918) is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is COc1ccc(C(CN)N(C)C2CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is KQFRYPKYSZASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-18(12-5-7-20-8-6-12)14(10-17)11-3-4-15(19-2)13(16)9-11/h3-4,9,12,14H,5-8,10,17H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 298.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 65021918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).