1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine

C18H29N — CID 105003602

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

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine (PubChem CID 105003602) 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)-4-methyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
PubChem CID105003602
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
SMILESCCCNC(CC(C)CC)CC1Cc2ccccc21
InChIInChI=1S/C18H29N/c1-4-10-19-17(11-14(3)5-2)13-16-12-15-8-6-7-9-18(15)16/h6-9,14,16-17,19H,4-5,10-13H2,1-3H3
InChIKeyPQOWIOARTWXATF-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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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
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)-3-methyl-N-propylhexan-2-amine
CID 105003712
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
CID 105003611
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 66418804
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(furan-2-yl)-N-propylbutan-2-amine
CID 105162886
N-propyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-amine
CID 55241508
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 66417623
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-N-propylhexan-2-amine
CID 116719501
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189739

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine (CID 105003602) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine is CCCNC(CC(C)CC)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine?
The InChIKey is PQOWIOARTWXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-4-10-19-17(11-14(3)5-2)13-16-12-15-8-6-7-9-18(15)16/h6-9,14,16-17,19H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-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)-4-methyl-N-propylhexan-2-amine is sourced from PubChem (CID 105003602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).