2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine

C28H39NO2 — CID 144704028

IUPAC2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C/C.CC(C)COc1ccc(OCC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C21H28O2.C7H11N/c1-16(2)14-22-20-10-11-21(23-15-17(3)4)19(13-20)12-18-8-6-5-7-9-18;1-3-5-7(8)6-4-2/h5-11,13,16-17H,12,14-15H2,1-4H3;3-6H,1,8H2,2H3/b;6-4-,7-5+
InChIKeyUNDGVGFRKNOIAY-HUESEEFGSA-N
MW421.63 g/mol
LogP6.94
Rot. Bonds10

About 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine

2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine (PubChem CID 144704028) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine
PubChem CID144704028
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C/C.CC(C)COc1ccc(OCC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C21H28O2.C7H11N/c1-16(2)14-22-20-10-11-21(23-15-17(3)4)19(13-20)12-18-8-6-5-7-9-18;1-3-5-7(8)6-4-2/h5-11,13,16-17H,12,14-15H2,1-4H3;3-6H,1,8H2,2H3/b;6-4-,7-5+
InChIKeyUNDGVGFRKNOIAY-HUESEEFGSA-N
XLogP6.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-Benzyloxy-2-methoxy-phenyl)-ethylamine
CID 44340414
2-(2-Methoxy-5-phenethyloxy-phenyl)-ethylamine
CID 10956623
2-Allyl-1-isobutoxy-4-methoxybenzene (4g)
CID 129010803
1-Ethoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
CID 24770155
4-(3-Methylbutoxy)-2-prop-2-enyl-1-propoxybenzene
CID 24770157
1-Butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
CID 24770159
1-Methoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
CID 24770733
4-Butoxy-2-prop-2-enyl-1-propoxybenzene
CID 24770790
1,4-Dibutoxy-2-prop-2-enylbenzene
CID 24770793
1,4-Bis(3-methylbutoxy)-2-prop-2-enylbenzene
CID 24770796
3-[3-(Cyclohexylmethoxy)phenyl]-2-methylpropan-1-amine
CID 71018366
3-(3-(2-Methoxybenzyloxy)phenyl)propan-1-amine
CID 58027643

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine?
The IUPAC name of 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine (CID 144704028) is 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine.
What is the SMILES notation for 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine?
The canonical SMILES for 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine is C=C/C=C(N)\C=C/C.CC(C)COc1ccc(OCC(C)C)c(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine?
The InChIKey is UNDGVGFRKNOIAY-HUESEEFGSA-N. The full InChI is InChI=1S/C21H28O2.C7H11N/c1-16(2)14-22-20-10-11-21(23-15-17(3)4)19(13-20)12-18-8-6-5-7-9-18;1-3-5-7(8)6-4-2/h5-11,13,16-17H,12,14-15H2,1-4H3;3-6H,1,8H2,2H3/b;6-4-,7-5+.
What are the key properties of 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine?
2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine has a molecular weight of 421.63 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,4-bis(2-methylpropoxy)benzene;(3E,5Z)-hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 144704028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).