(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine

C9H13NO — CID 142009223

IUPAC(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine
SMILESCOC1=CCC=C(CN)C=C1
InChIInChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h3-6H,2,7,10H2,1H3
InChIKeyQKJCJOUMBCPWOF-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.36
Rot. Bonds2

About (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine

(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine (PubChem CID 142009223) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine.

Molecular Properties

Compound Name(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine
PubChem CID142009223
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine
SMILESCOC1=CCC=C(CN)C=C1
InChIInChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h3-6H,2,7,10H2,1H3
InChIKeyQKJCJOUMBCPWOF-UHFFFAOYSA-N
XLogP1.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(Trifluoromethoxy)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 143615714
(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143771145
(3E)-5-fluoro-4-methoxy-2-methylidenehexa-3,5-dien-1-amine
CID 144488234
(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
CID 156716176
(2E)-2-(1-fluoroethenyl)-3-methoxypenta-2,4-dien-1-amine
CID 169127401
(2E,3E)-2-ethylidene-4-(2-fluoroethoxy)hexa-3,5-dien-1-amine
CID 143904399
(7-methoxy-3H-isochromen-4-yl)methanamine
CID 88111455
(2E,3Z)-5-cyclohexa-1,3-dien-1-yloxy-2-ethylidenehexa-3,5-dien-1-amine
CID 88274875
(3Z,5E)-5-methoxy-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 88576747
(2E,4E)-2-ethenyl-4-[(Z)-hept-4-en-2-yl]oxyhexa-2,4-dien-1-amine
CID 88920479
(1Z,3Z)-5-methoxy-2-methylhexa-1,3,5-trien-1-amine
CID 89126573
(3Z)-5-methoxy-3-methylhexa-3,5-dien-2-amine
CID 89139574

Frequently Asked Questions

What is the IUPAC name of (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine?
The IUPAC name of (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine (CID 142009223) is (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine.
What is the SMILES notation for (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine?
The canonical SMILES for (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine is COC1=CCC=C(CN)C=C1.
What is the InChIKey of (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine?
The InChIKey is QKJCJOUMBCPWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h3-6H,2,7,10H2,1H3.
What are the key properties of (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine?
(5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine has a molecular weight of 151.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycyclohepta-1,4,6-trien-1-yl)methanamine is sourced from PubChem (CID 142009223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).