(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol

C12H18ClNO — CID 157416756

IUPAC(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC[C@H](O)c1ccc(Cl)cn1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)7-6-11(15)10-5-4-9(13)8-14-10/h4-5,8,11,15H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyNKEQCZRZMMTBDG-NSHDSACASA-N
MW227.74 g/mol
LogP3.59
Rot. Bonds3

About (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol

(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol (PubChem CID 157416756) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol
PubChem CID157416756
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC[C@H](O)c1ccc(Cl)cn1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)7-6-11(15)10-5-4-9(13)8-14-10/h4-5,8,11,15H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyNKEQCZRZMMTBDG-NSHDSACASA-N
XLogP3.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol (CID 157416756) is (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol is CC(C)(C)CC[C@H](O)c1ccc(Cl)cn1.
What is the InChIKey of (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol?
The InChIKey is NKEQCZRZMMTBDG-NSHDSACASA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,3)7-6-11(15)10-5-4-9(13)8-14-10/h4-5,8,11,15H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol?
(1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol has a molecular weight of 227.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-pyridinyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 157416756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).