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

C16H18ClN3O — CID 102724735

IUPAC[2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
SMILESNCc1ccc(Oc2ncnc3c2CCCCC3)cc1Cl
InChIInChI=1S/C16H18ClN3O/c17-14-8-12(7-6-11(14)9-18)21-16-13-4-2-1-3-5-15(13)19-10-20-16/h6-8,10H,1-5,9,18H2
InChIKeyBVJDVHDNXMRTSE-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.65
Rot. Bonds3

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

[2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine (PubChem CID 102724735) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
PubChem CID102724735
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name[2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
SMILESNCc1ccc(Oc2ncnc3c2CCCCC3)cc1Cl
InChIInChI=1S/C16H18ClN3O/c17-14-8-12(7-6-11(14)9-18)21-16-13-4-2-1-3-5-15(13)19-10-20-16/h6-8,10H,1-5,9,18H2
InChIKeyBVJDVHDNXMRTSE-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-6-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine
CID 114323882
4-(4-bromo-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 81333719
[2-chloro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]methanamine
CID 102724784
5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yloxy)-2-methoxyaniline
CID 103201955
4-(3-bromophenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62833852
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yloxy)phenol
CID 62831524
(2-chloro-4-quinolin-3-yloxyphenyl)methanamine
CID 107386840
2-[2-(5,6,7,8-tetrahydroquinazolin-4-yloxy)phenyl]ethanol
CID 107713809
[2-chloro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]methanamine
CID 102724765
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63350898
[4-[(5-tert-butyl-2-pyridinyl)oxy]-2-chlorophenyl]methanamine
CID 107875401

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The IUPAC name of [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine (CID 102724735) is [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The canonical SMILES for [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine is NCc1ccc(Oc2ncnc3c2CCCCC3)cc1Cl.
What is the InChIKey of [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
The InChIKey is BVJDVHDNXMRTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-14-8-12(7-6-11(14)9-18)21-16-13-4-2-1-3-5-15(13)19-10-20-16/h6-8,10H,1-5,9,18H2.
What are the key properties of [2-chloro-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine?
[2-chloro-4-(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-4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 102724735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).