1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine

C15H22ClFN2O — CID 114487930

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCOCC1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O/c1-19(10-11-5-7-20-8-6-11)14(9-18)12-3-2-4-13(16)15(12)17/h2-4,11,14H,5-10,18H2,1H3
InChIKeyTWSJRKWAFIIAPC-UHFFFAOYSA-N
MW300.80 g/mol
LogP2.84
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine

1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine (PubChem CID 114487930) has the molecular formula C15H22ClFN2O and a molecular weight of 300.80 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
PubChem CID114487930
Molecular FormulaC15H22ClFN2O
Molecular Weight300.80 g/mol
Exact Mass300.14
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCOCC1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFN2O/c1-19(10-11-5-7-20-8-6-11)14(9-18)12-3-2-4-13(16)15(12)17/h2-4,11,14H,5-10,18H2,1H3
InChIKeyTWSJRKWAFIIAPC-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-1-(2,3-difluorophenyl)-N-methylethane-1,2-diamine
CID 63668937
1-(2,3-dimethylphenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725960
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 83231113
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114487766
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 114487976
N-(cyclopropylmethyl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 60984762
1-(4-ethylphenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63726473
1-(1-benzofuran-2-yl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63896799
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131479406
1-(2,3-dimethylphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63725937
N-methyl-1-(5-methylthiophen-2-yl)-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725566
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171249497

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine (CID 114487930) is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine is CN(CC1CCOCC1)C(CN)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is TWSJRKWAFIIAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-19(10-11-5-7-20-8-6-11)14(9-18)12-3-2-4-13(16)15(12)17/h2-4,11,14H,5-10,18H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 300.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 114487930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).