N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

C15H27NO2 — CID 142256513

IUPACN-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCCOC1=CC(CCNC(C)C)=CCC=C1OC.[H][H]
InChIInChI=1S/C15H25NO2.H2/c1-5-18-15-11-13(9-10-16-12(2)3)7-6-8-14(15)17-4;/h7-8,11-12,16H,5-6,9-10H2,1-4H3;1H
InChIKeyJFTYWSSGLLHUCU-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (PubChem CID 142256513) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
PubChem CID142256513
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC NameN-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCCOC1=CC(CCNC(C)C)=CCC=C1OC.[H][H]
InChIInChI=1S/C15H25NO2.H2/c1-5-18-15-11-13(9-10-16-12(2)3)7-6-8-14(15)17-4;/h7-8,11-12,16H,5-6,9-10H2,1-4H3;1H
InChIKeyJFTYWSSGLLHUCU-UHFFFAOYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen with MolForge

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Related Compounds

3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene
CID 144669716
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]propan-2-amine
CID 98015186
1-methoxy-N-methyl-N-[[4-[2-(propan-2-ylamino)ethyl]phenyl]methyl]propan-2-amine
CID 105347285
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CID 156795305
N-[2-[2-(ethoxymethyl)phenyl]ethyl]propan-2-amine
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N-[2-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]propan-2-amine;molecular hydrogen
CID 176576480
1-methoxy-3-propylbenzene;molecular hydrogen;N-propan-2-ylbutan-1-amine
CID 168900875
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936656
3-(3-methoxypyrazin-2-yl)-N-propan-2-ylpropan-1-amine
CID 104516398
3-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 2296967
N-[2-(4-methoxy-2,3,5-trimethylphenyl)ethyl]propan-2-amine
CID 96661156
N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The IUPAC name of N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (CID 142256513) is N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.
What is the SMILES notation for N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The canonical SMILES for N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is CCOC1=CC(CCNC(C)C)=CCC=C1OC.[H][H].
What is the InChIKey of N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The InChIKey is JFTYWSSGLLHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.H2/c1-5-18-15-11-13(9-10-16-12(2)3)7-6-8-14(15)17-4;/h7-8,11-12,16H,5-6,9-10H2,1-4H3;1H.
What are the key properties of N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen has a molecular weight of 253.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is sourced from PubChem (CID 142256513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).