[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol

C13H18ClNO2 — CID 81151147

IUPAC[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
SMILESCC1CN(c2ccc(CO)cc2Cl)CCCO1
InChIInChI=1S/C13H18ClNO2/c1-10-8-15(5-2-6-17-10)13-4-3-11(9-16)7-12(13)14/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyNXZSTRHKSCFSBO-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.45
Rot. Bonds2

About [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol

[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol (PubChem CID 81151147) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
PubChem CID81151147
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
SMILESCC1CN(c2ccc(CO)cc2Cl)CCCO1
InChIInChI=1S/C13H18ClNO2/c1-10-8-15(5-2-6-17-10)13-4-3-11(9-16)7-12(13)14/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyNXZSTRHKSCFSBO-UHFFFAOYSA-N
XLogP2.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol?
The IUPAC name of [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol (CID 81151147) is [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol is CC1CN(c2ccc(CO)cc2Cl)CCCO1.
What is the InChIKey of [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol?
The InChIKey is NXZSTRHKSCFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10-8-15(5-2-6-17-10)13-4-3-11(9-16)7-12(13)14/h3-4,7,10,16H,2,5-6,8-9H2,1H3.
What are the key properties of [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol?
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol has a molecular weight of 255.74 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol is sourced from PubChem (CID 81151147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).