1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine

C14H21NO2 — CID 153164155

IUPAC1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine
SMILESC=CCOC1=C(C(C)N)CC=CC(OC)=C1C
InChIInChI=1S/C14H21NO2/c1-5-9-17-14-10(2)13(16-4)8-6-7-12(14)11(3)15/h5-6,8,11H,1,7,9,15H2,2-4H3
InChIKeyWCXRVKXQWSOVCM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.67
Rot. Bonds5

About 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine

1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine (PubChem CID 153164155) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine.

Molecular Properties

Compound Name1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine
PubChem CID153164155
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine
SMILESC=CCOC1=C(C(C)N)CC=CC(OC)=C1C
InChIInChI=1S/C14H21NO2/c1-5-9-17-14-10(2)13(16-4)8-6-7-12(14)11(3)15/h5-6,8,11H,1,7,9,15H2,2-4H3
InChIKeyWCXRVKXQWSOVCM-UHFFFAOYSA-N
XLogP2.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-7-(2,2-difluoroethoxy)-4-methylnona-4,6,8-trien-2-amine
CID 124095796
1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine
CID 57009658
4-Ethoxycyclohexa-2,4-dien-1-amine
CID 67819232
4-(5-Methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-2,4-dien-1-amine
CID 68200193
1-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine
CID 68764051
4-Methoxy-2-methylcyclohexa-2,4-dien-1-amine
CID 70224953
2,4-Dimethyl-3-(2-methylbutoxy)cyclohexa-2,4-dien-1-amine
CID 70892512
(4Z,5Z)-4-ethylidene-7-methoxyocta-5,7-dien-2-amine
CID 88585562
4-Butoxycyclohexa-2,4-dien-1-amine
CID 89073852
3-(Cyclopropylmethoxy)-2,4-dimethylcyclohexa-2,4-dien-1-amine
CID 89153855
(1R)-4-[(Z)-1-ethenoxyprop-1-enyl]cyclohexa-2,4-dien-1-amine
CID 89153922
(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine
CID 90084775

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine?
The IUPAC name of 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine (CID 153164155) is 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine.
What is the SMILES notation for 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine?
The canonical SMILES for 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine is C=CCOC1=C(C(C)N)CC=CC(OC)=C1C.
What is the InChIKey of 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine?
The InChIKey is WCXRVKXQWSOVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-9-17-14-10(2)13(16-4)8-6-7-12(14)11(3)15/h5-6,8,11H,1,7,9,15H2,2-4H3.
What are the key properties of 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine?
1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine has a molecular weight of 235.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine is sourced from PubChem (CID 153164155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).