(4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine

C9H13NO — CID 143367781

IUPAC(4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine
SMILESCOC1=CC=C(CN)C=CC1
InChIInChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h2-3,5-6H,4,7,10H2,1H3
InChIKeyVPNRMPNVHYJAHS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.36
Rot. Bonds2

About (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine

(4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine (PubChem CID 143367781) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine.

Molecular Properties

Compound Name(4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine
PubChem CID143367781
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine
SMILESCOC1=CC=C(CN)C=CC1
InChIInChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h2-3,5-6H,4,7,10H2,1H3
InChIKeyVPNRMPNVHYJAHS-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

[6-(Trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]methanamine
CID 142236543
(Z)-2-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)pent-2-en-1-amine
CID 177149843
(5-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 18407338
8-Methoxy-2-prop-1-enylocta-2,3,7-trien-1-amine
CID 123211860
5-Methoxy-2-methylhepta-2,4-dien-1-amine
CID 123747558
(3E)-5-methoxy-2-methylidenehexa-3,5-dien-1-amine
CID 138569828
(5-Methoxycyclohepta-1,4,6-trien-1-yl)methanamine
CID 142009223
(E)-4-methoxy-N-methyl-2-methylidenepent-3-en-1-amine
CID 142133536
ethane;(2Z)-2-ethenyl-3-methoxy-4-methylpenta-2,4-dien-1-amine
CID 142547594
(2Z)-3-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 143128874
ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane
CID 143386964
(2Z,3E)-2-ethylidene-3-methoxyhexa-3,5-dien-1-amine
CID 143555592

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine?
The IUPAC name of (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine (CID 143367781) is (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine.
What is the SMILES notation for (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine?
The canonical SMILES for (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine is COC1=CC=C(CN)C=CC1.
What is the InChIKey of (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine?
The InChIKey is VPNRMPNVHYJAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-10)5-6-9/h2-3,5-6H,4,7,10H2,1H3.
What are the key properties of (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine?
(4-methoxycyclohepta-1,3,6-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 (4-methoxycyclohepta-1,3,6-trien-1-yl)methanamine is sourced from PubChem (CID 143367781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).