N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine

C15H24ClNO — CID 82214740

IUPACN-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1cc(C)ccc1OC
InChIInChI=1S/C15H24ClNO/c1-5-6-9-17(3)11-14(16)13-10-12(2)7-8-15(13)18-4/h7-8,10,14H,5-6,9,11H2,1-4H3
InChIKeyQDQCJXZWEFNVLP-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.02
Rot. Bonds7

About N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine

N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine (PubChem CID 82214740) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
PubChem CID82214740
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC NameN-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1cc(C)ccc1OC
InChIInChI=1S/C15H24ClNO/c1-5-6-9-17(3)11-14(16)13-10-12(2)7-8-15(13)18-4/h7-8,10,14H,5-6,9,11H2,1-4H3
InChIKeyQDQCJXZWEFNVLP-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
CID 82215395
N-ethyl-1-(2-methoxy-5-methylphenyl)-N'-(3-methoxypropyl)-N'-methylethane-1,2-diamine
CID 62983603
N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
CID 82215276
N'-[2-(dimethylamino)ethyl]-1-(2-methoxy-5-methylphenyl)-N'-methylethane-1,2-diamine
CID 63693966
2-[[2-(5-tert-butyl-2-methoxyphenyl)-2-chloroethyl]-methylamino]ethanol
CID 82215489
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
2-[2-methoxyethyl(methyl)amino]-1-(2-methoxy-5-methylphenyl)ethanol
CID 54980294
N'-(2-methoxyethyl)-1-(2-methoxy-5-methylphenyl)-N'-methylethane-1,2-diamine
CID 61427087
N'-[2-(dimethylamino)ethyl]-N-ethyl-1-(2-methoxy-5-methylphenyl)-N'-methylethane-1,2-diamine
CID 63694845
1-(2-methoxy-5-methylphenyl)undecan-1-amine
CID 115845828

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine (CID 82214740) is N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine is CCCCN(C)CC(Cl)c1cc(C)ccc1OC.
What is the InChIKey of N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine?
The InChIKey is QDQCJXZWEFNVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-5-6-9-17(3)11-14(16)13-10-12(2)7-8-15(13)18-4/h7-8,10,14H,5-6,9,11H2,1-4H3.
What are the key properties of N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine?
N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 82214740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).