N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine

C29H35NO2 — CID 70540003

IUPACN-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1Cc2c1ccc(OCc1ccccc1)c2OCc1ccccc1
InChIInChI=1S/C29H35NO2/c1-3-17-30(18-4-2)20-25-19-27-26(25)15-16-28(31-21-23-11-7-5-8-12-23)29(27)32-22-24-13-9-6-10-14-24/h5-16,25H,3-4,17-22H2,1-2H3
InChIKeySZOQZGYBINJZKS-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.61
Rot. Bonds12

About N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine

N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine (PubChem CID 70540003) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine
PubChem CID70540003
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC NameN-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1Cc2c1ccc(OCc1ccccc1)c2OCc1ccccc1
InChIInChI=1S/C29H35NO2/c1-3-17-30(18-4-2)20-25-19-27-26(25)15-16-28(31-21-23-11-7-5-8-12-23)29(27)32-22-24-13-9-6-10-14-24/h5-16,25H,3-4,17-22H2,1-2H3
InChIKeySZOQZGYBINJZKS-UHFFFAOYSA-N
XLogP6.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine with MolForge

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Related Compounds

6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid
CID 22906000
2-(3-ethoxy-2-phenylmethoxyphenyl)cyclopropan-1-amine
CID 154972525
2-ethoxy-1-ethyl-3-phenylmethoxybenzene
CID 173205995
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
2-(cyclopentylamino)-5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13274742
N-[1-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2,6-dimethoxyphenoxy)butyl]acetamide
CID 57194165
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
1-iodo-3-phenylmethoxy-2-propoxybenzene
CID 70139895
2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
CID 87906872
ethane;5-(oxiran-2-yl)-8-phenylmethoxy-1H-quinolin-2-one
CID 142244182
1-ethyl-5-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 122650537

Frequently Asked Questions

What is the IUPAC name of N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine (CID 70540003) is N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)CC1Cc2c1ccc(OCc1ccccc1)c2OCc1ccccc1.
What is the InChIKey of N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine?
The InChIKey is SZOQZGYBINJZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-3-17-30(18-4-2)20-25-19-27-26(25)15-16-28(31-21-23-11-7-5-8-12-23)29(27)32-22-24-13-9-6-10-14-24/h5-16,25H,3-4,17-22H2,1-2H3.
What are the key properties of N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine?
N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine has a molecular weight of 429.60 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3-bis(phenylmethoxy)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 70540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).