N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine

C31H41N — CID 67951483

IUPACN-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
SMILESC=CCC(C1CC2CCC=CC2C2=C1C=CCC2)C(C)N(C)C1C=CC=C2C=CCCC21
InChIInChI=1S/C31H41N/c1-4-12-25(22(2)32(3)31-20-11-15-23-13-5-8-17-27(23)31)30-21-24-14-6-7-16-26(24)28-18-9-10-19-29(28)30/h4-5,7,10-11,13,15-16,19-20,22,24-27,30-31H,1,6,8-9,12,14,17-18,21H2,2-3H3
InChIKeyPYLNSQPVLABUAU-UHFFFAOYSA-N
MW427.68 g/mol
LogP7.58
Rot. Bonds6

About N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine

N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine (PubChem CID 67951483) has the molecular formula C31H41N and a molecular weight of 427.68 g/mol. Its IUPAC name is N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
PubChem CID67951483
Molecular FormulaC31H41N
Molecular Weight427.68 g/mol
Exact Mass427.32
IUPAC NameN-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
SMILESC=CCC(C1CC2CCC=CC2C2=C1C=CCC2)C(C)N(C)C1C=CC=C2C=CCCC21
InChIInChI=1S/C31H41N/c1-4-12-25(22(2)32(3)31-20-11-15-23-13-5-8-17-27(23)31)30-21-24-14-6-7-16-26(24)28-18-9-10-19-29(28)30/h4-5,7,10-11,13,15-16,19-20,22,24-27,30-31H,1,6,8-9,12,14,17-18,21H2,2-3H3
InChIKeyPYLNSQPVLABUAU-UHFFFAOYSA-N
XLogP7.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine (CID 67951483) is N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine is C=CCC(C1CC2CCC=CC2C2=C1C=CCC2)C(C)N(C)C1C=CC=C2C=CCCC21.
What is the InChIKey of N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine?
The InChIKey is PYLNSQPVLABUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N/c1-4-12-25(22(2)32(3)31-20-11-15-23-13-5-8-17-27(23)31)30-21-24-14-6-7-16-26(24)28-18-9-10-19-29(28)30/h4-5,7,10-11,13,15-16,19-20,22,24-27,30-31H,1,6,8-9,12,14,17-18,21H2,2-3H3.
What are the key properties of N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine?
N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine has a molecular weight of 427.68 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 67951483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).