1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine

C16H24ClNO2 — CID 65164688

IUPAC1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCCCC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-12(18)10-13-6-7-16(15(17)11-13)20-9-3-5-14-4-2-8-19-14/h6-7,11-12,14H,2-5,8-10,18H2,1H3
InChIKeyCGGZCQLPHRUNAU-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.57
Rot. Bonds7

About 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine

1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine (PubChem CID 65164688) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
PubChem CID65164688
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCCCC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-12(18)10-13-6-7-16(15(17)11-13)20-9-3-5-14-4-2-8-19-14/h6-7,11-12,14H,2-5,8-10,18H2,1H3
InChIKeyCGGZCQLPHRUNAU-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.57
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-[4-[2-(oxolan-2-yl)ethoxy]phenyl]propan-2-amine
CID 65164633
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]propan-2-amine
CID 65164886
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
CID 65164133
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
1-[3-ethoxy-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 60908110
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64564905
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140
1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
CID 117460477
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
[5-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 107694623
(1R)-1-[3-methoxy-4-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 65162787

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine (CID 65164688) is 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine is CC(N)Cc1ccc(OCCCC2CCCO2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine?
The InChIKey is CGGZCQLPHRUNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-12(18)10-13-6-7-16(15(17)11-13)20-9-3-5-14-4-2-8-19-14/h6-7,11-12,14H,2-5,8-10,18H2,1H3.
What are the key properties of 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine?
1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine has a molecular weight of 297.83 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine is sourced from PubChem (CID 65164688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).