N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine

C33H57NO — CID 137414289

IUPACN-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCC)NCCC1=CCC2CC=C(OC)C=C12
InChIInChI=1S/C33H57NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(2)34-27-26-31-23-22-30-24-25-32(35-3)28-33(30)31/h23,25,28,30,34H,2,4-22,24,26-27H2,1,3H3
InChIKeyZEPXWBOKFDWRII-UHFFFAOYSA-N
MW483.83 g/mol
LogP10.33
Rot. Bonds23

About N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine

N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine (PubChem CID 137414289) has the molecular formula C33H57NO and a molecular weight of 483.83 g/mol. Its IUPAC name is N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine
PubChem CID137414289
Molecular FormulaC33H57NO
Molecular Weight483.83 g/mol
Exact Mass483.44
IUPAC NameN-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCC)NCCC1=CCC2CC=C(OC)C=C12
InChIInChI=1S/C33H57NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(2)34-27-26-31-23-22-30-24-25-32(35-3)28-33(30)31/h23,25,28,30,34H,2,4-22,24,26-27H2,1,3H3
InChIKeyZEPXWBOKFDWRII-UHFFFAOYSA-N
XLogP10.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
CID 70374354
6-Methoxy-1,2,3,8,8a,8b-hexahydroindeno[2,1-b]pyrrole
CID 70546057
2-methoxy-6-methyl-N,4-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 135219146
ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
CID 142248605
2-(aminomethyl)-6-[(Z,2E)-2-ethylidenepent-3-enoxy]-N-propyl-3,3a-dihydro-2H-inden-1-amine;prop-1-ene
CID 142952586
ethane;methane;3-methoxy-4-methyl-N-propylcyclohexa-1,3-dien-1-amine
CID 144301235
(E)-3,5-dimethoxy-2-methylidene-N-[3-(6-methyl-4-methylidenecyclohex-2-en-1-yl)prop-1-en-2-yl]hept-3-en-1-amine
CID 156157038
(4Z,5E)-3-[(2R)-2,3-dimethylpentyl]-2-ethyl-5-ethylidene-4-[(Z)-2-methoxypent-2-enylidene]-1H-pyrrole
CID 166844104
carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
CID 167514389
2-(aminomethyl)-6-[(Z,2E)-2-ethylidenepent-3-enoxy]-N-propyl-3,3a-dihydro-2H-inden-1-amine
CID 142952587

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine?
The IUPAC name of N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine (CID 137414289) is N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine.
What is the SMILES notation for N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine?
The canonical SMILES for N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine is C=C(CCCCCCCCCCCCCCCCCCC)NCCC1=CCC2CC=C(OC)C=C12.
What is the InChIKey of N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine?
The InChIKey is ZEPXWBOKFDWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(2)34-27-26-31-23-22-30-24-25-32(35-3)28-33(30)31/h23,25,28,30,34H,2,4-22,24,26-27H2,1,3H3.
What are the key properties of N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine?
N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine has a molecular weight of 483.83 g/mol, XLogP of 10.33, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine is sourced from PubChem (CID 137414289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).