(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine

C21H35N3 — CID 144667464

IUPAC(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine
SMILESC=C(N)c1cccnc1.CC1(C)CCCC2(C)C(CN)CCCC12
InChIInChI=1S/C14H27N.C7H8N2/c1-13(2)8-5-9-14(3)11(10-15)6-4-7-12(13)14;1-6(8)7-3-2-4-9-5-7/h11-12H,4-10,15H2,1-3H3;2-5H,1,8H2
InChIKeyJZWYBOXTWKVBBZ-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.59
Rot. Bonds2

About (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine

(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine (PubChem CID 144667464) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine.

Molecular Properties

Compound Name(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine
PubChem CID144667464
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine
SMILESC=C(N)c1cccnc1.CC1(C)CCCC2(C)C(CN)CCCC12
InChIInChI=1S/C14H27N.C7H8N2/c1-13(2)8-5-9-14(3)11(10-15)6-4-7-12(13)14;1-6(8)7-3-2-4-9-5-7/h11-12H,4-10,15H2,1-3H3;2-5H,1,8H2
InChIKeyJZWYBOXTWKVBBZ-UHFFFAOYSA-N
XLogP4.59
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine?
The IUPAC name of (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine (CID 144667464) is (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine.
What is the SMILES notation for (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine?
The canonical SMILES for (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine is C=C(N)c1cccnc1.CC1(C)CCCC2(C)C(CN)CCCC12.
What is the InChIKey of (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine?
The InChIKey is JZWYBOXTWKVBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N.C7H8N2/c1-13(2)8-5-9-14(3)11(10-15)6-4-7-12(13)14;1-6(8)7-3-2-4-9-5-7/h11-12H,4-10,15H2,1-3H3;2-5H,1,8H2.
What are the key properties of (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine?
(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine has a molecular weight of 329.53 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine is sourced from PubChem (CID 144667464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).