1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol

C16H25ClN2O — CID 65095041

IUPAC1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(c2cc(Cl)cnc2N)CC1
InChIInChI=1S/C16H25ClN2O/c1-15(2,3)11-5-4-7-16(20,8-6-11)13-9-12(17)10-19-14(13)18/h9-11,20H,4-8H2,1-3H3,(H2,18,19)
InChIKeyFRMKEPLGQSIHMF-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.13
Rot. Bonds1

About 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol

1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol (PubChem CID 65095041) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol
PubChem CID65095041
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(c2cc(Cl)cnc2N)CC1
InChIInChI=1S/C16H25ClN2O/c1-15(2,3)11-5-4-7-16(20,8-6-11)13-9-12(17)10-19-14(13)18/h9-11,20H,4-8H2,1-3H3,(H2,18,19)
InChIKeyFRMKEPLGQSIHMF-UHFFFAOYSA-N
XLogP4.13
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol?
The IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol (CID 65095041) is 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol.
What is the SMILES notation for 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol?
The canonical SMILES for 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol is CC(C)(C)C1CCCC(O)(c2cc(Cl)cnc2N)CC1.
What is the InChIKey of 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol?
The InChIKey is FRMKEPLGQSIHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-15(2,3)11-5-4-7-16(20,8-6-11)13-9-12(17)10-19-14(13)18/h9-11,20H,4-8H2,1-3H3,(H2,18,19).
What are the key properties of 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol?
1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol has a molecular weight of 296.84 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-3-pyridinyl)-4-tert-butylcycloheptan-1-ol is sourced from PubChem (CID 65095041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).