1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine

C18H29N — CID 105003712

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
SMILESCCCNC(CC1Cc2ccccc21)C(C)CCC
InChIInChI=1S/C18H29N/c1-4-8-14(3)18(19-11-5-2)13-16-12-15-9-6-7-10-17(15)16/h6-7,9-10,14,16,18-19H,4-5,8,11-13H2,1-3H3
InChIKeyNOJGGBZIWPSESY-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.52
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine (PubChem CID 105003712) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
PubChem CID105003712
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
SMILESCCCNC(CC1Cc2ccccc21)C(C)CCC
InChIInChI=1S/C18H29N/c1-4-8-14(3)18(19-11-5-2)13-16-12-15-9-6-7-10-17(15)16/h6-7,9-10,14,16,18-19H,4-5,8,11-13H2,1-3H3
InChIKeyNOJGGBZIWPSESY-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Launch Full Analysis

Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-N-propylhexan-2-amine
CID 116719501
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(furan-2-yl)-N-propylbutan-2-amine
CID 105162886
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105162859
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 66418804
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 66417623
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189739
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105003374
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine (CID 105003712) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine is CCCNC(CC1Cc2ccccc21)C(C)CCC.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine?
The InChIKey is NOJGGBZIWPSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-4-8-14(3)18(19-11-5-2)13-16-12-15-9-6-7-10-17(15)16/h6-7,9-10,14,16,18-19H,4-5,8,11-13H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine has a molecular weight of 259.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine is sourced from PubChem (CID 105003712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).