1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine

C19H32N4 — CID 75261424

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine
SMILESCN(C)Cc1ccc(CN(C)CC2NNC3CCCCC32)cc1
InChIInChI=1S/C19H32N4/c1-22(2)12-15-8-10-16(11-9-15)13-23(3)14-19-17-6-4-5-7-18(17)20-21-19/h8-11,17-21H,4-7,12-14H2,1-3H3
InChIKeyMNKTXLFKJWDGBR-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.22
Rot. Bonds6

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine (PubChem CID 75261424) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine
PubChem CID75261424
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine
SMILESCN(C)Cc1ccc(CN(C)CC2NNC3CCCCC32)cc1
InChIInChI=1S/C19H32N4/c1-22(2)12-15-8-10-16(11-9-15)13-23(3)14-19-17-6-4-5-7-18(17)20-21-19/h8-11,17-21H,4-7,12-14H2,1-3H3
InChIKeyMNKTXLFKJWDGBR-UHFFFAOYSA-N
XLogP2.22
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 75261427
1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 102894333
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 75592105
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 61413648
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]methanamine
CID 66469407
N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide
CID 75592404
N-methyl-1-(3-methylpyrrolidin-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102775633
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 73250913
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 61412988
N-cyclohexyl-4-[(dimethylamino)methyl]aniline
CID 43747284
1-[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]-N,N-dimethylmethanamine
CID 126676155

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine (CID 75261424) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine is CN(C)Cc1ccc(CN(C)CC2NNC3CCCCC32)cc1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine?
The InChIKey is MNKTXLFKJWDGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-22(2)12-15-8-10-16(11-9-15)13-23(3)14-19-17-6-4-5-7-18(17)20-21-19/h8-11,17-21H,4-7,12-14H2,1-3H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine has a molecular weight of 316.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine is sourced from PubChem (CID 75261424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).