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

C16H26ClNO2 — CID 82214944

IUPACN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC(Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H26ClNO2/c1-5-9-18(10-6-2)12-14(17)13-7-8-15(19-3)16(11-13)20-4/h7-8,11,14H,5-6,9-10,12H2,1-4H3
InChIKeyVDHIOCZFTRKYNL-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.11
Rot. Bonds9

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

N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine (PubChem CID 82214944) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine
PubChem CID82214944
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC(Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H26ClNO2/c1-5-9-18(10-6-2)12-14(17)13-7-8-15(19-3)16(11-13)20-4/h7-8,11,14H,5-6,9-10,12H2,1-4H3
InChIKeyVDHIOCZFTRKYNL-UHFFFAOYSA-N
XLogP4.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.11
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-methylphenyl)ethyl]-N-propylpropan-1-amine
CID 82214749
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
2-(3,4-dimethoxyphenyl)-N',N'-dipropylpropane-1,3-diamine
CID 82107707
1-(3,4-dimethoxyphenyl)-N'-methyl-N'-propylethane-1,2-diamine
CID 43271198
2-(3,4-dimethoxyphenyl)-3-methyl-N,N-dipropylbutanamide
CID 110300991
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine (CID 82214944) is N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine is CCCN(CCC)CC(Cl)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine?
The InChIKey is VDHIOCZFTRKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-9-18(10-6-2)12-14(17)13-7-8-15(19-3)16(11-13)20-4/h7-8,11,14H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine?
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 4.11, 9 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-propylpropan-1-amine is sourced from PubChem (CID 82214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).