3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine

C9H20ClNO2 — CID 106242334

IUPAC3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCC(Cl)COC
InChIInChI=1S/C9H20ClNO2/c1-12-7-3-5-11-6-4-9(10)8-13-2/h9,11H,3-8H2,1-2H3
InChIKeyZTMSGXMFHDOFLM-UHFFFAOYSA-N
MW209.72 g/mol
LogP1.26
Rot. Bonds9

About 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine

3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine (PubChem CID 106242334) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
PubChem CID106242334
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Name3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCC(Cl)COC
InChIInChI=1S/C9H20ClNO2/c1-12-7-3-5-11-6-4-9(10)8-13-2/h9,11H,3-8H2,1-2H3
InChIKeyZTMSGXMFHDOFLM-UHFFFAOYSA-N
XLogP1.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methoxy-N-(3-methoxypropyl)propan-1-amine
CID 65023754
3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
CID 106242330
3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
CID 106242772
N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
CID 106242456
3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
CID 106242639
3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 106242353
N-(3-methoxypropyl)-5-methylhexan-1-amine
CID 115325588
2-chloro-1-methoxyhexane
CID 13146998
N'-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 54808435
3-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 104561644
4-iodo-N-(3-methoxypropyl)butan-1-amine
CID 106844640
5-(4-methoxybutylamino)-2-methylpentan-1-ol
CID 106160167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine (CID 106242334) is 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine is COCCCNCCC(Cl)COC.
What is the InChIKey of 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine?
The InChIKey is ZTMSGXMFHDOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2/c1-12-7-3-5-11-6-4-9(10)8-13-2/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine?
3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine has a molecular weight of 209.72 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine is sourced from PubChem (CID 106242334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).