1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol

C13H19ClN2O — CID 107404146

IUPAC1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2cc(Cl)ccn2)CC1
InChIInChI=1S/C13H19ClN2O/c1-13(17)4-2-7-16(8-5-13)10-12-9-11(14)3-6-15-12/h3,6,9,17H,2,4-5,7-8,10H2,1H3
InChIKeyOZYKOXYBXYUXIY-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.47
Rot. Bonds2

About 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol

1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol (PubChem CID 107404146) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol
PubChem CID107404146
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2cc(Cl)ccn2)CC1
InChIInChI=1S/C13H19ClN2O/c1-13(17)4-2-7-16(8-5-13)10-12-9-11(14)3-6-15-12/h3,6,9,17H,2,4-5,7-8,10H2,1H3
InChIKeyOZYKOXYBXYUXIY-UHFFFAOYSA-N
XLogP2.47
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-[(4-chloro-2-pyridinyl)methyl]-4-cyclopentylpiperazine
CID 79256003
4-[(4-chloro-2-pyridinyl)methyl]morpholine
CID 22025268
2-[(4,4-dimethylazepan-1-yl)methyl]pyridin-4-amine
CID 79251366
4-chloro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyridine
CID 79256164
1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylpiperidin-4-ol
CID 136522548
3-methyl-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 115873664
1-[(4-chloro-2-pyridinyl)methyl]azetidin-3-ol
CID 79245723
N'-hydroxy-4-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyridine-2-carboximidamide
CID 136868751
4-[(4-chloro-2-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 79255986
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
2-[(4,4-dimethylazepan-1-yl)methyl]-N-ethylpyridin-4-amine
CID 79251280

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol (CID 107404146) is 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2cc(Cl)ccn2)CC1.
What is the InChIKey of 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol?
The InChIKey is OZYKOXYBXYUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(17)4-2-7-16(8-5-13)10-12-9-11(14)3-6-15-12/h3,6,9,17H,2,4-5,7-8,10H2,1H3.
What are the key properties of 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol?
1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol has a molecular weight of 254.76 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107404146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).