1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol

C9H18ClNO2 — CID 130927583

IUPAC1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1COCCN(CC(O)CCl)C1
InChIInChI=1S/C9H18ClNO2/c1-8-5-11(2-3-13-7-8)6-9(12)4-10/h8-9,12H,2-7H2,1H3
InChIKeySRNXAJQEUFFCLR-UHFFFAOYSA-N
MW207.70 g/mol
LogP0.55
Rot. Bonds3

About 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol

1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol (PubChem CID 130927583) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol
PubChem CID130927583
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Name1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1COCCN(CC(O)CCl)C1
InChIInChI=1S/C9H18ClNO2/c1-8-5-11(2-3-13-7-8)6-9(12)4-10/h8-9,12H,2-7H2,1H3
InChIKeySRNXAJQEUFFCLR-UHFFFAOYSA-N
XLogP0.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-morpholin-4-ylpropan-2-ol
CID 10080987
4-ethyl-6-methyl-1,4-oxazepane
CID 91104812
1-(3-methylpiperidin-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 110879064
2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
CID 131059180
1-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)propan-2-ol
CID 112561665
1-chloro-3-(4-methylazepan-1-yl)propan-2-ol
CID 112561671
1-chloro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
CID 112561755
4-(azetidin-2-ylmethyl)-6-methyl-1,4-oxazepane
CID 130855576
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
CID 112561296
6-methyl-4-(piperidin-4-ylmethyl)-1,4-oxazepane
CID 120848898
6-methyl-1,4-oxazepane-4-carbonyl chloride
CID 131001720
3-(3-methylpyrrolidin-1-yl)propane-1,2-diol
CID 23396961

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol (CID 130927583) is 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol is CC1COCCN(CC(O)CCl)C1.
What is the InChIKey of 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The InChIKey is SRNXAJQEUFFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-8-5-11(2-3-13-7-8)6-9(12)4-10/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol?
1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol has a molecular weight of 207.70 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol is sourced from PubChem (CID 130927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).