N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

C13H23NO — CID 142256390

IUPACN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCOC1=CCC=CC([C@H](C)NC(C)C)=C1.[H][H]
InChIInChI=1S/C13H21NO.H2/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4;/h5,7-11,14H,6H2,1-4H3;1H/t11-;/m0./s1
InChIKeyYSGQWJOSUQCNPA-MERQFXBCSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (PubChem CID 142256390) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
PubChem CID142256390
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCOC1=CCC=CC([C@H](C)NC(C)C)=C1.[H][H]
InChIInChI=1S/C13H21NO.H2/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4;/h5,7-11,14H,6H2,1-4H3;1H/t11-;/m0./s1
InChIKeyYSGQWJOSUQCNPA-MERQFXBCSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen with MolForge

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Related Compounds

2-(6-Fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
CID 134386201
N-[[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]methyl]ethanamine
CID 142930266
N-methyl-6-methylidene-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-amine
CID 162592896
N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
CID 67926730
1-[(3-Methoxycyclohexa-2,4-dien-1-yl)amino]-2-methylpropan-2-ol
CID 68056057
(3Z,5E)-5-methoxy-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 88576747
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
(4Z,6E)-6-methoxy-N-methylocta-4,6-dien-1-amine
CID 90444789
N'-(5-methoxy-2-methylidenehexa-3,5-dienyl)-N-methyl-2-methylidenehex-3-ene-1,6-diamine
CID 90710826
4-methoxy-N-methylcyclohexa-2,4-dien-1-amine
CID 90855668
3-ethylidene-4-(1-methoxyprop-2-enylidene)-N-propylcyclohexan-1-amine
CID 123227496

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The IUPAC name of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (CID 142256390) is N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.
What is the SMILES notation for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The canonical SMILES for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is COC1=CCC=CC([C@H](C)NC(C)C)=C1.[H][H].
What is the InChIKey of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The InChIKey is YSGQWJOSUQCNPA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H21NO.H2/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4;/h5,7-11,14H,6H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen has a molecular weight of 209.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is sourced from PubChem (CID 142256390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).