6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol

C16H26ClNO2 — CID 107702513

IUPAC6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)NCc1ccc(OCCCCCCO)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-13(2)18-12-14-7-8-16(15(17)11-14)20-10-6-4-3-5-9-19/h7-8,11,13,18-19H,3-6,9-10,12H2,1-2H3
InChIKeyGYTGTRFDIJIWBX-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.77
Rot. Bonds10

About 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol

6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol (PubChem CID 107702513) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
PubChem CID107702513
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)NCc1ccc(OCCCCCCO)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-13(2)18-12-14-7-8-16(15(17)11-14)20-10-6-4-3-5-9-19/h7-8,11,13,18-19H,3-6,9-10,12H2,1-2H3
InChIKeyGYTGTRFDIJIWBX-UHFFFAOYSA-N
XLogP3.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
CID 103409034
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626638
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988425
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
CID 113389746

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The IUPAC name of 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol (CID 107702513) is 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol.
What is the SMILES notation for 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The canonical SMILES for 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol is CC(C)NCc1ccc(OCCCCCCO)c(Cl)c1.
What is the InChIKey of 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The InChIKey is GYTGTRFDIJIWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-13(2)18-12-14-7-8-16(15(17)11-14)20-10-6-4-3-5-9-19/h7-8,11,13,18-19H,3-6,9-10,12H2,1-2H3.
What are the key properties of 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol has a molecular weight of 299.84 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol is sourced from PubChem (CID 107702513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).