1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine

C11H17NO — CID 142243694

IUPAC1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
SMILESCOC1C=CC=C(CC(C)N)C=C1
InChIInChI=1S/C11H17NO/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3-7,9,11H,8,12H2,1-2H3
InChIKeyDUTLDJJULSTIPI-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.79
Rot. Bonds3

About 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine

1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine (PubChem CID 142243694) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
PubChem CID142243694
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
SMILESCOC1C=CC=C(CC(C)N)C=C1
InChIInChI=1S/C11H17NO/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3-7,9,11H,8,12H2,1-2H3
InChIKeyDUTLDJJULSTIPI-UHFFFAOYSA-N
XLogP1.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-1-fluoro-3-methoxy-4-methylhept-4-en-2-amine
CID 129313080
(Z,4E)-4-ethylidene-1-fluoro-3-methoxynon-5-en-2-amine
CID 129313612
(Z,5E)-5-ethylidene-8-fluoro-6-methoxyoct-3-ene-1,7-diamine
CID 129313631
(Z,4E)-1-fluoro-3-methoxy-7-methyl-4-prop-2-enylidenenon-5-en-2-amine
CID 143418433
1-(6-Methoxy-6,7-dihydronaphthalen-2-yl)propan-2-amine
CID 70917892
(4Z,5Z)-4-ethylidene-7-methoxyocta-5,7-dien-2-amine
CID 88585562
3-(Methoxymethyl)-2-methylcyclohexa-2,4-dien-1-amine
CID 88985054
2-[(4R)-4-methoxycyclohexa-1,5-dien-1-yl]ethanamine
CID 89473311
(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine
CID 90084775
3-Ethenyl-5-(methoxymethyl)hepta-3,5-dien-1-amine
CID 90685559
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
5-Ethoxy-4-ethylidenehept-2-en-1-amine
CID 90939292

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The IUPAC name of 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine (CID 142243694) is 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The canonical SMILES for 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine is COC1C=CC=C(CC(C)N)C=C1.
What is the InChIKey of 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The InChIKey is DUTLDJJULSTIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3-7,9,11H,8,12H2,1-2H3.
What are the key properties of 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine has a molecular weight of 179.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine is sourced from PubChem (CID 142243694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).