1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine

C16H26ClNO2 — CID 104667028

IUPAC1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
SMILESCCCCCCOc1c(CC(C)N)cc(Cl)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-4-5-6-7-8-20-16-13(9-12(2)18)10-14(17)11-15(16)19-3/h10-12H,4-9,18H2,1-3H3
InChIKeyCCHMKLGVIJWXKU-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.20
Rot. Bonds9

About 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine

1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine (PubChem CID 104667028) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
PubChem CID104667028
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
SMILESCCCCCCOc1c(CC(C)N)cc(Cl)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-4-5-6-7-8-20-16-13(9-12(2)18)10-14(17)11-15(16)19-3/h10-12H,4-9,18H2,1-3H3
InChIKeyCCHMKLGVIJWXKU-UHFFFAOYSA-N
XLogP4.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
CID 63421710
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
CID 104808085
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 104667037
1-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)propan-2-amine
CID 104667048
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354
1-[2-(2-butoxyethoxy)-3,5-dichlorophenyl]propan-2-amine
CID 61483531
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-(5-chloro-2-fluoro-3-methoxyphenyl)propan-2-amine
CID 117310356

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine (CID 104667028) is 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine is CCCCCCOc1c(CC(C)N)cc(Cl)cc1OC.
What is the InChIKey of 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine?
The InChIKey is CCHMKLGVIJWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-4-5-6-7-8-20-16-13(9-12(2)18)10-14(17)11-15(16)19-3/h10-12H,4-9,18H2,1-3H3.
What are the key properties of 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine?
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine has a molecular weight of 299.84 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 104667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).