3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine

C22H36N2 — CID 10713854

IUPAC3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine
SMILESCCCCC12CCCCC1(C)c1ccccc1N2CCCN(C)C
InChIInChI=1S/C22H36N2/c1-5-6-15-22-16-10-9-14-21(22,2)19-12-7-8-13-20(19)24(22)18-11-17-23(3)4/h7-8,12-13H,5-6,9-11,14-18H2,1-4H3
InChIKeyVJWRHTSMVZWAMF-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.22
Rot. Bonds7

About 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine

3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine (PubChem CID 10713854) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine
PubChem CID10713854
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine
SMILESCCCCC12CCCCC1(C)c1ccccc1N2CCCN(C)C
InChIInChI=1S/C22H36N2/c1-5-6-15-22-16-10-9-14-21(22,2)19-12-7-8-13-20(19)24(22)18-11-17-23(3)4/h7-8,12-13H,5-6,9-11,14-18H2,1-4H3
InChIKeyVJWRHTSMVZWAMF-UHFFFAOYSA-N
XLogP5.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine (CID 10713854) is 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine is CCCCC12CCCCC1(C)c1ccccc1N2CCCN(C)C.
What is the InChIKey of 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is VJWRHTSMVZWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2/c1-5-6-15-22-16-10-9-14-21(22,2)19-12-7-8-13-20(19)24(22)18-11-17-23(3)4/h7-8,12-13H,5-6,9-11,14-18H2,1-4H3.
What are the key properties of 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine?
3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 328.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9a-butyl-4a-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 10713854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).