N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine

C18H28N2 — CID 43126113

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine
SMILESCCN(Cc1ccccc1)CC1CC2CCCCC2N1
InChIInChI=1S/C18H28N2/c1-2-20(13-15-8-4-3-5-9-15)14-17-12-16-10-6-7-11-18(16)19-17/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3
InChIKeyBXZHYXNDKXZWSH-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.43
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine (PubChem CID 43126113) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine
PubChem CID43126113
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine
SMILESCCN(Cc1ccccc1)CC1CC2CCCCC2N1
InChIInChI=1S/C18H28N2/c1-2-20(13-15-8-4-3-5-9-15)14-17-12-16-10-6-7-11-18(16)19-17/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3
InChIKeyBXZHYXNDKXZWSH-UHFFFAOYSA-N
XLogP3.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-phenylethanamine
CID 65487131
N-benzyl-N-(piperidin-2-ylmethyl)ethanamine;dihydrochloride
CID 56831759
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 61413648
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
CID 154790096
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-2-ethoxy-N-ethylethanamine
CID 55227896
(5S)-5-[[benzyl(ethyl)amino]methyl]pyrrolidin-2-one
CID 123624620
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 61435668
3-[[benzyl(ethyl)amino]methyl]cyclopentan-1-amine
CID 66008001
2-[[benzyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62614565
N-benzyl-N-[[(3S)-pyrrolidin-3-yl]methyl]ethanamine
CID 86323590
2-[[benzyl(ethyl)amino]methyl]-N-methylcyclopentan-1-amine
CID 62614486
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-N-[(3-bromophenyl)methyl]-N-methylmethanamine
CID 66471626

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine (CID 43126113) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine is CCN(Cc1ccccc1)CC1CC2CCCCC2N1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine?
The InChIKey is BXZHYXNDKXZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-20(13-15-8-4-3-5-9-15)14-17-12-16-10-6-7-11-18(16)19-17/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine has a molecular weight of 272.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine is sourced from PubChem (CID 43126113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).