N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine

C8H18ClNO — CID 104649696

IUPACN-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine
SMILESCOCCCCN(C)CCCl
InChIInChI=1S/C8H18ClNO/c1-10(7-5-9)6-3-4-8-11-2/h3-8H2,1-2H3
InChIKeyJSZCVNMYJRCQPK-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.58
Rot. Bonds7

About N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine

N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 104649696) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID104649696
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC NameN-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine
SMILESCOCCCCN(C)CCCl
InChIInChI=1S/C8H18ClNO/c1-10(7-5-9)6-3-4-8-11-2/h3-8H2,1-2H3
InChIKeyJSZCVNMYJRCQPK-UHFFFAOYSA-N
XLogP1.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloroethyl)-N-(2,2-difluoroethyl)-4-methoxybutan-1-amine
CID 107487931
N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488927
3-butoxy-2-chloro-N,N-diethylpropan-1-amine
CID 21615856
(2R)-1-(2-chloroethyl)-2-methoxypyrrolidine
CID 68488840
1-(2-Chloroethyl)-2-methoxypyrrolidine
CID 68488841
2-chloro-N,N-diethyl-1-methoxypropan-1-amine;hydrochloride
CID 24843964
2-chloro-N,N-diethyl-1-methoxypropan-1-amine
CID 24843965
N-(2-chloroethyl)-3-methoxy-N-methylpropan-1-amine
CID 63009857
N-(2-butoxyethyl)-N-(2-chloroethyl)propan-1-amine
CID 63386748
N-(2-chloroethyl)-N-ethyl-3-methoxypropan-1-amine
CID 63386830
N-(2-chloroethyl)-3-methoxy-N-propylpropan-1-amine
CID 63386901
2-chloro-3-methoxy-N-methyl-N-propylpropan-1-amine
CID 63387451

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine (CID 104649696) is N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine is COCCCCN(C)CCCl.
What is the InChIKey of N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is JSZCVNMYJRCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO/c1-10(7-5-9)6-3-4-8-11-2/h3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine?
N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 179.69 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 104649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).