N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine

C21H41N3 — CID 176612265

IUPACN-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine
SMILESCC(C)CCN1C[C@@H]2C[C@H]1CN2C1CCC(CN(C)C(C)C)CC1
InChIInChI=1S/C21H41N3/c1-16(2)10-11-23-14-21-12-20(23)15-24(21)19-8-6-18(7-9-19)13-22(5)17(3)4/h16-21H,6-15H2,1-5H3/t18?,19?,20-,21-/m0/s1
InChIKeyOFMGYWYSBYVUEW-JSRAGOMMSA-N
MW335.58 g/mol
LogP3.69
Rot. Bonds7

About N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine

N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine (PubChem CID 176612265) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine
PubChem CID176612265
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC NameN-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine
SMILESCC(C)CCN1C[C@@H]2C[C@H]1CN2C1CCC(CN(C)C(C)C)CC1
InChIInChI=1S/C21H41N3/c1-16(2)10-11-23-14-21-12-20(23)15-24(21)19-8-6-18(7-9-19)13-22(5)17(3)4/h16-21H,6-15H2,1-5H3/t18?,19?,20-,21-/m0/s1
InChIKeyOFMGYWYSBYVUEW-JSRAGOMMSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine with MolForge

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Related Compounds

2-(Cyclohexylmethyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 121477055
(1S,4S)-2-methyl-5-(5-methyldecan-5-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035491
(1S,4S)-2-heptan-2-yl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035519
(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035550
(1R,4R)-2-methyl-5-(5-methyldecan-5-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035571
(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035588
N,N-dimethyl-1-[1-(1-propan-2-ylpiperidin-3-yl)propan-2-yl]pyrrolidin-3-amine
CID 129309163
2-Ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 130340974
N-ethyl-N-[3-(1-ethylpiperidin-4-yl)propyl]-1-methylpyrrolidin-3-amine
CID 130429267
Ethane;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 143143747
3,5-Dimethyl-1-(1-methylpyrrolidin-3-yl)piperidine;heptane
CID 143377671
1,5-Diethyl-2-(pyrrolidin-1-ylmethyl)piperidine;ethane
CID 144056807

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine (CID 176612265) is N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine is CC(C)CCN1C[C@@H]2C[C@H]1CN2C1CCC(CN(C)C(C)C)CC1.
What is the InChIKey of N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine?
The InChIKey is OFMGYWYSBYVUEW-JSRAGOMMSA-N. The full InChI is InChI=1S/C21H41N3/c1-16(2)10-11-23-14-21-12-20(23)15-24(21)19-8-6-18(7-9-19)13-22(5)17(3)4/h16-21H,6-15H2,1-5H3/t18?,19?,20-,21-/m0/s1.
What are the key properties of N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine?
N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine has a molecular weight of 335.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[(1S,4S)-5-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 176612265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).