[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate

C26H35NO2 — CID 134901382

IUPAC[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate
SMILESC=C(C)C(CCC(C)CCOC(C)=O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-20(2)25(16-15-21(3)17-18-29-22(4)28)26(24-13-9-6-10-14-24)27-19-23-11-7-5-8-12-23/h5-14,21,25-27H,1,15-19H2,2-4H3
InChIKeyBNBGGCIRRBNDGO-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.08
Rot. Bonds12

About [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate

[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate (PubChem CID 134901382) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate.

Molecular Properties

Compound Name[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate
PubChem CID134901382
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate
SMILESC=C(C)C(CCC(C)CCOC(C)=O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-20(2)25(16-15-21(3)17-18-29-22(4)28)26(24-13-9-6-10-14-24)27-19-23-11-7-5-8-12-23/h5-14,21,25-27H,1,15-19H2,2-4H3
InChIKeyBNBGGCIRRBNDGO-UHFFFAOYSA-N
XLogP6.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
[(3R)-3-phenylbutyl] acetate
CID 12598598
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070944
methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070936
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
prop-1-en-2-yl 2-[(4-ethylphenyl)methylamino]-2-phenylacetate
CID 89259441
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
CID 102397500

Frequently Asked Questions

What is the IUPAC name of [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate?
The IUPAC name of [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate (CID 134901382) is [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate.
What is the SMILES notation for [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate?
The canonical SMILES for [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate is C=C(C)C(CCC(C)CCOC(C)=O)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate?
The InChIKey is BNBGGCIRRBNDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-20(2)25(16-15-21(3)17-18-29-22(4)28)26(24-13-9-6-10-14-24)27-19-23-11-7-5-8-12-23/h5-14,21,25-27H,1,15-19H2,2-4H3.
What are the key properties of [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate?
[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate has a molecular weight of 393.57 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate is sourced from PubChem (CID 134901382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).