1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine

C17H28ClNO2 — CID 43276494

IUPAC1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
SMILESCCCCCCCCOc1c(Cl)cc(CNC)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-4-5-6-7-8-9-10-21-17-15(18)11-14(13-19-2)12-16(17)20-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyJFQMQVKEUYKLMM-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.81
Rot. Bonds11

About 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine

1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine (PubChem CID 43276494) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
PubChem CID43276494
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
SMILESCCCCCCCCOc1c(Cl)cc(CNC)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-4-5-6-7-8-9-10-21-17-15(18)11-14(13-19-2)12-16(17)20-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyJFQMQVKEUYKLMM-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.81
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

6-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702314
5-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]pentan-1-ol
CID 62227458
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61492349
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
1-[3,5-dimethoxy-4-(3-methoxypropoxy)phenyl]-N-methylmethanamine
CID 54936066
1-(4-hexoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 43276625
1-[4-(3-ethoxypropoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 65176513

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine (CID 43276494) is 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine is CCCCCCCCOc1c(Cl)cc(CNC)cc1OC.
What is the InChIKey of 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine?
The InChIKey is JFQMQVKEUYKLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-4-5-6-7-8-9-10-21-17-15(18)11-14(13-19-2)12-16(17)20-3/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine?
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine has a molecular weight of 313.87 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 43276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).