N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine

C16H26ClNO — CID 82214749

IUPACN-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC(Cl)c1ccc(OC)c(C)c1
InChIInChI=1S/C16H26ClNO/c1-5-9-18(10-6-2)12-15(17)14-7-8-16(19-4)13(3)11-14/h7-8,11,15H,5-6,9-10,12H2,1-4H3
InChIKeyXOSUSCPLERSYCO-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.41
Rot. Bonds8

About N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine

N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine (PubChem CID 82214749) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
PubChem CID82214749
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC(Cl)c1ccc(OC)c(C)c1
InChIInChI=1S/C16H26ClNO/c1-5-9-18(10-6-2)12-15(17)14-7-8-16(19-4)13(3)11-14/h7-8,11,15H,5-6,9-10,12H2,1-4H3
InChIKeyXOSUSCPLERSYCO-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.41
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-propylpropan-1-amine
CID 82214944
2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid
CID 82214763
2-(3,4-dimethoxyphenyl)-N',N'-dipropylpropane-1,3-diamine
CID 82107707
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779
4-(1-chloro-2-methylpentyl)-1-methoxy-2-methylbenzene
CID 63434238
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
ethyl 2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)acetate
CID 116914223
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
CID 63434623
(1S)-1-(4-methoxy-3-methylphenyl)butan-1-ol
CID 39239112
1-(4-methoxy-3-methylphenyl)decan-1-amine
CID 65448006

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine (CID 82214749) is N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine is CCCN(CCC)CC(Cl)c1ccc(OC)c(C)c1.
What is the InChIKey of N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine?
The InChIKey is XOSUSCPLERSYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-5-9-18(10-6-2)12-15(17)14-7-8-16(19-4)13(3)11-14/h7-8,11,15H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine?
N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 82214749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).