4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine

C12H26ClNO2 — CID 106140042

IUPAC4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine
SMILESCOCCCOCCNCC(C)(C)CCCl
InChIInChI=1S/C12H26ClNO2/c1-12(2,5-6-13)11-14-7-10-16-9-4-8-15-3/h14H,4-11H2,1-3H3
InChIKeyBMQMOQADTGZGJJ-UHFFFAOYSA-N
MW251.80 g/mol
LogP2.28
Rot. Bonds11

About 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine

4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine (PubChem CID 106140042) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine
PubChem CID106140042
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Name4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine
SMILESCOCCCOCCNCC(C)(C)CCCl
InChIInChI=1S/C12H26ClNO2/c1-12(2,5-6-13)11-14-7-10-16-9-4-8-15-3/h14H,4-11H2,1-3H3
InChIKeyBMQMOQADTGZGJJ-UHFFFAOYSA-N
XLogP2.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.28
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

N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylheptan-1-amine
CID 103179208
4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
CID 106140442
1-[2-(3-methoxypropoxy)ethylamino]-2-methylpropan-2-ol
CID 103179086
4-chloro-2,2-dimethyl-N-[2-(trifluoromethoxy)ethyl]butan-1-amine
CID 106140213
4-methoxy-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62724351
3-(2-chloroethoxy)-N-[2-(3-methoxypropoxy)ethyl]propan-1-amine
CID 106306027
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3,3-dimethylbutan-1-ol
CID 106146692
1-[2-(3-methoxypropoxy)ethylamino]-2-methylpentan-2-ol
CID 106292550
N-[2-(3-methoxypropoxy)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103179174
N-(2-methoxyethyl)-2,2-dimethylhexan-1-amine
CID 62726160
4-ethoxy-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62725159
3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethyl-N-propylpropan-1-amine
CID 103406228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine (CID 106140042) is 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine is COCCCOCCNCC(C)(C)CCCl.
What is the InChIKey of 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine?
The InChIKey is BMQMOQADTGZGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2/c1-12(2,5-6-13)11-14-7-10-16-9-4-8-15-3/h14H,4-11H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine?
4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine has a molecular weight of 251.80 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).