1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine

C14H20BrClN2O — CID 66156239

IUPAC1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H20BrClN2O/c1-18(11-4-6-19-7-5-11)14(9-17)12-8-10(16)2-3-13(12)15/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyKLFUHGMPNNFENA-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine

1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 66156239) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
PubChem CID66156239
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H20BrClN2O/c1-18(11-4-6-19-7-5-11)14(9-17)12-8-10(16)2-3-13(12)15/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyKLFUHGMPNNFENA-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-chlorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 82733997
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610904
1-(2-bromo-5-chlorophenyl)-N-methyl-N-(2-methylcyclohexyl)ethane-1,2-diamine
CID 66158019
1-(3,4-dichlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610889
1-(2-bromo-5-methoxyphenyl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 114077687
1-(2-bromo-5-chlorophenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 66157032
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 114059969
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 82734256
4-chloro-2-[1-[methyl(oxan-4-yl)amino]ethyl]phenol
CID 82977582
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
1-(furan-2-yl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610896

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine (CID 66156239) is 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is CN(C1CCOCC1)C(CN)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is KLFUHGMPNNFENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-18(11-4-6-19-7-5-11)14(9-17)12-8-10(16)2-3-13(12)15/h2-3,8,11,14H,4-7,9,17H2,1H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine?
1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 347.68 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 66156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).