1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol

C17H26ClNO2 — CID 114319761

IUPAC1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
SMILESCC(C)NCc1c(Cl)cccc1OCC1(O)CCCCC1
InChIInChI=1S/C17H26ClNO2/c1-13(2)19-11-14-15(18)7-6-8-16(14)21-12-17(20)9-4-3-5-10-17/h6-8,13,19-20H,3-5,9-12H2,1-2H3
InChIKeyJVKZSAHBAYQQAP-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.91
Rot. Bonds6

About 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol

1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol (PubChem CID 114319761) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
PubChem CID114319761
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
SMILESCC(C)NCc1c(Cl)cccc1OCC1(O)CCCCC1
InChIInChI=1S/C17H26ClNO2/c1-13(2)19-11-14-15(18)7-6-8-16(14)21-12-17(20)9-4-3-5-10-17/h6-8,13,19-20H,3-5,9-12H2,1-2H3
InChIKeyJVKZSAHBAYQQAP-UHFFFAOYSA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
CID 113276717
N-[[2-chloro-6-(cyclopropylmethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106929383
1-[[2-[1-(methylamino)ethyl]phenoxy]methyl]cyclohexan-1-ol
CID 65208309
N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 114319708
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282977
N-[[2-[(3-bromophenyl)methoxy]-6-chlorophenyl]methyl]propan-2-amine
CID 114319725
1-[[2-[(tert-butylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
CID 65208762
N-[[2-chloro-6-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722417
N-[[2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 114319763

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol (CID 114319761) is 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol is CC(C)NCc1c(Cl)cccc1OCC1(O)CCCCC1.
What is the InChIKey of 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol?
The InChIKey is JVKZSAHBAYQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-13(2)19-11-14-15(18)7-6-8-16(14)21-12-17(20)9-4-3-5-10-17/h6-8,13,19-20H,3-5,9-12H2,1-2H3.
What are the key properties of 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol?
1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol has a molecular weight of 311.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol is sourced from PubChem (CID 114319761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).