[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine

C16H18ClN3O — CID 114323882

IUPAC[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
SMILESNCc1c(Cl)cccc1Oc1ncnc2c1CCCCC2
InChIInChI=1S/C16H18ClN3O/c17-13-6-4-8-15(12(13)9-18)21-16-11-5-2-1-3-7-14(11)19-10-20-16/h4,6,8,10H,1-3,5,7,9,18H2
InChIKeyWZGRVLCEUQZRER-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.65
Rot. Bonds3

About [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine

[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine (PubChem CID 114323882) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
PubChem CID114323882
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
SMILESNCc1c(Cl)cccc1Oc1ncnc2c1CCCCC2
InChIInChI=1S/C16H18ClN3O/c17-13-6-4-8-15(12(13)9-18)21-16-11-5-2-1-3-7-14(11)19-10-20-16/h4,6,8,10H,1-3,5,7,9,18H2
InChIKeyWZGRVLCEUQZRER-UHFFFAOYSA-N
XLogP3.65
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
CID 102724735
(2-chloro-6-quinazolin-4-yloxyphenyl)methanamine
CID 114323838
2-[2-(5,6,7,8-tetrahydroquinazolin-4-yloxy)phenyl]ethanol
CID 107713809
(2-chloro-6-thieno[3,2-d]pyrimidin-4-yloxyphenyl)methanamine
CID 114323860
[2-chloro-6-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]methanamine
CID 114323825
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yloxy)pyridine-2-carboxylic acid
CID 55121412
[2-chloro-6-(2-chlorophenoxy)phenyl]methanamine
CID 28966120
(2-chloro-6-phenoxyphenyl)methanamine
CID 2777206
[2-(5-bromoisoquinolin-1-yl)oxy-6-chlorophenyl]methanamine
CID 106541842
[2-chloro-6-(3,4-dichlorophenoxy)phenyl]methanamine
CID 63458744
[2-chloro-6-(2-methoxyethoxy)phenyl]methanamine
CID 28965931
[2-chloro-6-(2,5-dimethylphenoxy)phenyl]methanamine
CID 28966143

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The IUPAC name of [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine (CID 114323882) is [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The canonical SMILES for [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine is NCc1c(Cl)cccc1Oc1ncnc2c1CCCCC2.
What is the InChIKey of [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The InChIKey is WZGRVLCEUQZRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-13-6-4-8-15(12(13)9-18)21-16-11-5-2-1-3-7-14(11)19-10-20-16/h4,6,8,10H,1-3,5,7,9,18H2.
What are the key properties of [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
[2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine has a molecular weight of 303.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 114323882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).