ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen

C15H31NO — CID 142391072

IUPACethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen
SMILESCC.CC.CC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H]
InChIInChI=1S/C11H17NO.2C2H6.H2/c1-9-5-3-4-6-11(7-9)13-10(2)8-12;2*1-2;/h3,5-7,10H,4,8,12H2,1-2H3;2*1-2H3;1H/t10-;;;/m0.../s1
InChIKeyQIAVCAVQNCIAKV-KAFJHEIMSA-N
MW241.42 g/mol
LogP4.44
Rot. Bonds3

About ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen

ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen (PubChem CID 142391072) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen
PubChem CID142391072
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Nameethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen
SMILESCC.CC.CC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H]
InChIInChI=1S/C11H17NO.2C2H6.H2/c1-9-5-3-4-6-11(7-9)13-10(2)8-12;2*1-2;/h3,5-7,10H,4,8,12H2,1-2H3;2*1-2H3;1H/t10-;;;/m0.../s1
InChIKeyQIAVCAVQNCIAKV-KAFJHEIMSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pyran-2-methane-amine
CID 21113632
2-[(2Z,4Z)-2-fluoro-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethanamine
CID 155416941
2-(4-Methylpent-3-en-2-yloxy)ethanamine
CID 87594390
2H-cyclohepta[b]furan-2-ylmethanamine
CID 87962524
8aH-cyclohepta[b]furan-2-ylmethanamine
CID 87962525
3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine
CID 88614288
(2E,4E)-2-ethenyl-4-[(Z)-hept-4-en-2-yl]oxyhexa-2,4-dien-1-amine
CID 88920479
(3Z,5E)-5-propoxyhepta-3,5-dien-1-amine
CID 89209291
5-Methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
CID 90796927
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
1-(3-Methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine
CID 91237475
1-(2,4-Dimethylhexa-2,4-dien-3-yloxy)propan-2-amine
CID 91614440

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen?
The IUPAC name of ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen (CID 142391072) is ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen.
What is the SMILES notation for ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen?
The canonical SMILES for ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen is CC.CC.CC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H].
What is the InChIKey of ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen?
The InChIKey is QIAVCAVQNCIAKV-KAFJHEIMSA-N. The full InChI is InChI=1S/C11H17NO.2C2H6.H2/c1-9-5-3-4-6-11(7-9)13-10(2)8-12;2*1-2;/h3,5-7,10H,4,8,12H2,1-2H3;2*1-2H3;1H/t10-;;;/m0.../s1.
What are the key properties of ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen?
ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen has a molecular weight of 241.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen is sourced from PubChem (CID 142391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).