4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol

C16H26ClNO2 — CID 114319981

IUPAC4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
SMILESCC(C)CNCc1c(Cl)cccc1OCCC(C)(C)O
InChIInChI=1S/C16H26ClNO2/c1-12(2)10-18-11-13-14(17)6-5-7-15(13)20-9-8-16(3,4)19/h5-7,12,18-19H,8-11H2,1-4H3
InChIKeyAUGUPYWTUNHWSA-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.63
Rot. Bonds8

About 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol

4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 114319981) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
PubChem CID114319981
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
SMILESCC(C)CNCc1c(Cl)cccc1OCCC(C)(C)O
InChIInChI=1S/C16H26ClNO2/c1-12(2)10-18-11-13-14(17)6-5-7-15(13)20-9-8-16(3,4)19/h5-7,12,18-19H,8-11H2,1-4H3
InChIKeyAUGUPYWTUNHWSA-UHFFFAOYSA-N
XLogP3.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040
4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114320455
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319956
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034
N-[[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113276768
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114319974
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-methyl-4-[4-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 79360041
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552562
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 114319962
N-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319988

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol (CID 114319981) is 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol is CC(C)CNCc1c(Cl)cccc1OCCC(C)(C)O.
What is the InChIKey of 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The InChIKey is AUGUPYWTUNHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-12(2)10-18-11-13-14(17)6-5-7-15(13)20-9-8-16(3,4)19/h5-7,12,18-19H,8-11H2,1-4H3.
What are the key properties of 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol?
4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 299.84 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 114319981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).