1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene

C17H25ClO — CID 178071017

IUPAC1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(CCl)cc1
InChIInChI=1S/C17H25ClO/c1-12(2)16-9-4-13(3)10-17(16)19-15-7-5-14(11-18)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyMJYBMPGYVWJKCF-XOKHGSTOSA-N
MW280.84 g/mol
LogP5.26
Rot. Bonds4

About 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene

1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene (PubChem CID 178071017) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
PubChem CID178071017
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(CCl)cc1
InChIInChI=1S/C17H25ClO/c1-12(2)16-9-4-13(3)10-17(16)19-15-7-5-14(11-18)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyMJYBMPGYVWJKCF-XOKHGSTOSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]propan-1-amine
CID 146331816
2-hydroxy-2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxyphenyl]acetic acid
CID 166450076
1-[5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-pyridinyl]ethanamine
CID 83127834
1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 101180601
2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
3-(chloromethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine
CID 63446048
3-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 80752408
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
CID 162418325
2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
CID 80619230
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
CID 136740321
CID 136740321

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The IUPAC name of 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene (CID 178071017) is 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The InChIKey is MJYBMPGYVWJKCF-XOKHGSTOSA-N. The full InChI is InChI=1S/C17H25ClO/c1-12(2)16-9-4-13(3)10-17(16)19-15-7-5-14(11-18)6-8-15/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene has a molecular weight of 280.84 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene is sourced from PubChem (CID 178071017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).