N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine

C17H21ClFN3 — CID 77097645

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
SMILESCCN(Cc1ccnc(C(C)C)n1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFN3/c1-4-22(11-14-15(18)6-5-7-16(14)19)10-13-8-9-20-17(21-13)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyLFYHRNNERSFDQY-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.41
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine (PubChem CID 77097645) has the molecular formula C17H21ClFN3 and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
PubChem CID77097645
Molecular FormulaC17H21ClFN3
Molecular Weight321.83 g/mol
Exact Mass321.14
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
SMILESCCN(Cc1ccnc(C(C)C)n1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFN3/c1-4-22(11-14-15(18)6-5-7-16(14)19)10-13-8-9-20-17(21-13)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyLFYHRNNERSFDQY-UHFFFAOYSA-N
XLogP4.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylethanamine
CID 63387036
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 77095534
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-cyclopropylimidazol-2-yl)methyl]ethanamine
CID 91833064
N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
CID 90121977
N-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)ethanamine
CID 86940190
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
CID 173499829
2-[(2-chloro-6-fluorophenyl)methyl-prop-2-enylamino]ethanol
CID 115631698
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine (CID 77097645) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine is CCN(Cc1ccnc(C(C)C)n1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine?
The InChIKey is LFYHRNNERSFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3/c1-4-22(11-14-15(18)6-5-7-16(14)19)10-13-8-9-20-17(21-13)12(2)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine has a molecular weight of 321.83 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 77097645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).