N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine

C15H24ClNO2 — CID 82214957

IUPACN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H24ClNO2/c1-5-6-9-17(2)11-13(16)12-7-8-14(18-3)15(10-12)19-4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyMVOHAPBFTNEQAU-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.72
Rot. Bonds8

About N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine

N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine (PubChem CID 82214957) has the molecular formula C15H24ClNO2 and a molecular weight of 285.82 g/mol. Its IUPAC name is N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
PubChem CID82214957
Molecular FormulaC15H24ClNO2
Molecular Weight285.82 g/mol
Exact Mass285.15
IUPAC NameN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H24ClNO2/c1-5-6-9-17(2)11-13(16)12-7-8-14(18-3)15(10-12)19-4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyMVOHAPBFTNEQAU-UHFFFAOYSA-N
XLogP3.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
CID 82215276
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine
CID 82214944
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
CID 82214740
N-[2-chloro-2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-methylbutan-1-amine
CID 82215306
1-(3,4-dimethoxyphenyl)-N'-methyl-N'-propylethane-1,2-diamine
CID 43271198
N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine
CID 82215317
N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
CID 82214749
1-(3,4-dimethoxyphenyl)-N'-[2-(dimethylamino)ethyl]-N,N'-dimethylethane-1,2-diamine
CID 63693627
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl-methylamino]ethanol
CID 63699776
2-[butyl(methyl)amino]-1-(4-methoxyphenyl)ethanol
CID 54944684

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine (CID 82214957) is N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine is CCCCN(C)CC(Cl)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine?
The InChIKey is MVOHAPBFTNEQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-5-6-9-17(2)11-13(16)12-7-8-14(18-3)15(10-12)19-4/h7-8,10,13H,5-6,9,11H2,1-4H3.
What are the key properties of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine?
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine has a molecular weight of 285.82 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 82214957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).