N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

C24H33NO — CID 18007334

IUPACN-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESCCCCCCOc1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C24H33NO/c1-2-3-4-8-16-26-24-15-14-21-12-9-13-23(17-22(21)18-24)25-19-20-10-6-5-7-11-20/h5-7,10-11,14-15,18,23,25H,2-4,8-9,12-13,16-17,19H2,1H3
InChIKeyJSCATVJOJZDWGC-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.68
Rot. Bonds9

About N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (PubChem CID 18007334) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
PubChem CID18007334
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESCCCCCCOc1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C24H33NO/c1-2-3-4-8-16-26-24-15-14-21-12-9-13-23(17-22(21)18-24)25-19-20-10-6-5-7-11-20/h5-7,10-11,14-15,18,23,25H,2-4,8-9,12-13,16-17,19H2,1H3
InChIKeyJSCATVJOJZDWGC-UHFFFAOYSA-N
XLogP5.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine with MolForge

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Related Compounds

2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 54398610
(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride
CID 70181681
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
6-hexoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55194028
(1R)-2-[[(2S)-7-(2-hydroxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-phenylethanol
CID 11809585
N-benzyl-6-propoxy-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505542
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]hexan-1-amine
CID 63516360
(2S)-N-ethyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 129390519
2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
CID 25018295

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The IUPAC name of N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (CID 18007334) is N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.
What is the SMILES notation for N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The canonical SMILES for N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is CCCCCCOc1ccc2c(c1)CC(NCc1ccccc1)CCC2.
What is the InChIKey of N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The InChIKey is JSCATVJOJZDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-2-3-4-8-16-26-24-15-14-21-12-9-13-23(17-22(21)18-24)25-19-20-10-6-5-7-11-20/h5-7,10-11,14-15,18,23,25H,2-4,8-9,12-13,16-17,19H2,1H3.
What are the key properties of N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine has a molecular weight of 351.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is sourced from PubChem (CID 18007334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).