N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

C16H21ClN2O2 — CID 77087229

IUPACN-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCc1c(CN(C)CC2COCCO2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O2/c1-11-14-7-12(17)3-4-15(14)18-16(11)9-19(2)8-13-10-20-5-6-21-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3
InChIKeyUKLJXLJXVDLKHD-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.98
Rot. Bonds4

About N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (PubChem CID 77087229) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
PubChem CID77087229
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCc1c(CN(C)CC2COCCO2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O2/c1-11-14-7-12(17)3-4-15(14)18-16(11)9-19(2)8-13-10-20-5-6-21-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3
InChIKeyUKLJXLJXVDLKHD-UHFFFAOYSA-N
XLogP2.98
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 72845496
1-(5-chloro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 77087625
N-[(3-chlorophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]propanamide
CID 124750493
2-(5-chloro-3-methyl-1H-indol-2-yl)acetaldehyde
CID 112711564
N-[(8-chloroquinolin-2-yl)methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 99938151
N-[(8-chloroquinolin-2-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 99938152
1-(1,4-dioxan-2-yl)-N-methyl-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 155974225
N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 99937992
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-morpholin-3-ylmethanamine
CID 117044833
1-(1,4-dioxan-2-yl)-N-methyl-N-[[6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl]methyl]methanamine
CID 45170838
N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 46954458
5-chloro-3-[methyl(oxan-2-ylmethyl)sulfamoyl]-1H-indole-2-carboxamide
CID 10385429

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The IUPAC name of N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (CID 77087229) is N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is Cc1c(CN(C)CC2COCCO2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The InChIKey is UKLJXLJXVDLKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-11-14-7-12(17)3-4-15(14)18-16(11)9-19(2)8-13-10-20-5-6-21-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine has a molecular weight of 308.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is sourced from PubChem (CID 77087229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).