1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine

C17H27Cl2NO — CID 63421710

IUPAC1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1c(Cl)cc(Cl)cc1CC(C)N
InChIInChI=1S/C17H27Cl2NO/c1-3-4-5-6-7-8-9-21-17-14(10-13(2)20)11-15(18)12-16(17)19/h11-13H,3-10,20H2,1-2H3
InChIKeyPOSOESWEDIGVIL-UHFFFAOYSA-N
MW332.31 g/mol
LogP5.62
Rot. Bonds10

About 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine

1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine (PubChem CID 63421710) has the molecular formula C17H27Cl2NO and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
PubChem CID63421710
Molecular FormulaC17H27Cl2NO
Molecular Weight332.31 g/mol
Exact Mass331.15
IUPAC Name1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1c(Cl)cc(Cl)cc1CC(C)N
InChIInChI=1S/C17H27Cl2NO/c1-3-4-5-6-7-8-9-21-17-14(10-13(2)20)11-15(18)12-16(17)19/h11-13H,3-10,20H2,1-2H3
InChIKeyPOSOESWEDIGVIL-UHFFFAOYSA-N
XLogP5.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-butoxyethoxy)-3,5-dichlorophenyl]propan-2-amine
CID 61483531
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1-[3,5-dichloro-2-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421886
1-[3,5-dichloro-2-(3-methylbut-3-enoxy)phenyl]propan-2-amine
CID 114476284
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
3,5-dichloro-2-hexoxyaniline
CID 54853380
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine (CID 63421710) is 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine is CCCCCCCCOc1c(Cl)cc(Cl)cc1CC(C)N.
What is the InChIKey of 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine?
The InChIKey is POSOESWEDIGVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO/c1-3-4-5-6-7-8-9-21-17-14(10-13(2)20)11-15(18)12-16(17)19/h11-13H,3-10,20H2,1-2H3.
What are the key properties of 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine?
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine has a molecular weight of 332.31 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine is sourced from PubChem (CID 63421710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).