N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine

C16H22ClNO3 — CID 102647242

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCO1)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H22ClNO3/c1-4-18-15(13-7-5-6-8-21-13)11-9-12(17)16(20-3)14(10-11)19-2/h7,9-10,15,18H,4-6,8H2,1-3H3
InChIKeyBORTXBOZYGKFTR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.70
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine

N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine (PubChem CID 102647242) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
PubChem CID102647242
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCO1)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H22ClNO3/c1-4-18-15(13-7-5-6-8-21-13)11-9-12(17)16(20-3)14(10-11)19-2/h7,9-10,15,18H,4-6,8H2,1-3H3
InChIKeyBORTXBOZYGKFTR-UHFFFAOYSA-N
XLogP3.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
N-[(2,6-dichlorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
CID 102649448
[2,3-dihydrofuran-5-yl-(3,4,5-trimethoxyphenyl)methyl]hydrazine
CID 102654431
N-[3,4-dihydro-2H-pyran-6-yl-(4-methoxythiophen-2-yl)methyl]ethanamine
CID 102649227
N-[3,4-dihydro-2H-pyran-6-yl-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102649591
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
3-[3,4-dihydro-2H-pyran-6-yl(ethylamino)methyl]-N,N-dimethylaniline
CID 102649394
N-[3,4-dihydro-2H-pyran-6-yl-(5-methylfuran-2-yl)methyl]ethanamine
CID 102648838
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 104804947
1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-N-ethylbutan-1-amine
CID 102648061
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 102647225
2,3-dihydrofuran-5-yl-(3,4,5-trimethoxyphenyl)methanol
CID 102650529

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine (CID 102647242) is N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine is CCNC(C1=CCCCO1)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine?
The InChIKey is BORTXBOZYGKFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-4-18-15(13-7-5-6-8-21-13)11-9-12(17)16(20-3)14(10-11)19-2/h7,9-10,15,18H,4-6,8H2,1-3H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine has a molecular weight of 311.81 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine is sourced from PubChem (CID 102647242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).