5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine

C28H55N5 — CID 131991579

IUPAC5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine
SMILESCCN1CC(NC2(C)CCN3CC(NC(C)(C)C)C3CC(C)(C)C3CCN(CC)C(C3)C2)C1
InChIInChI=1S/C28H55N5/c1-9-31-18-22(19-31)29-28(8)12-14-33-20-24(30-26(3,4)5)25(33)17-27(6,7)21-11-13-32(10-2)23(15-21)16-28/h21-25,29-30H,9-20H2,1-8H3
InChIKeyYMURFGWLDUUIIL-UHFFFAOYSA-N
MW461.78 g/mol
LogP3.79
Rot. Bonds5

About 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine

5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine (PubChem CID 131991579) has the molecular formula C28H55N5 and a molecular weight of 461.78 g/mol. Its IUPAC name is 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine
PubChem CID131991579
Molecular FormulaC28H55N5
Molecular Weight461.78 g/mol
Exact Mass461.45
IUPAC Name5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine
SMILESCCN1CC(NC2(C)CCN3CC(NC(C)(C)C)C3CC(C)(C)C3CCN(CC)C(C3)C2)C1
InChIInChI=1S/C28H55N5/c1-9-31-18-22(19-31)29-28(8)12-14-33-20-24(30-26(3,4)5)25(33)17-27(6,7)21-11-13-32(10-2)23(15-21)16-28/h21-25,29-30H,9-20H2,1-8H3
InChIKeyYMURFGWLDUUIIL-UHFFFAOYSA-N
XLogP3.79
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine with MolForge

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Related Compounds

1-N-[[3-[(2,3-dimethylbutan-2-ylamino)methyl]azetidin-2-yl]methyl]-3-N,5-diethyl-2-methylundecane-1,3,5-triamine
CID 123265269
7-(1,4-Dimethyl-2-azabicyclo[2.2.0]hexan-2-yl)-3,3,4,4,5,5,7-heptamethyloctan-2-amine
CID 123429048
2-[5-[2-(2,3-Dimethylazetidin-3-yl)ethyl]-4,5-dimethyloctan-4-yl]-3,4-dimethylazetidine
CID 123831690
2-[2,2-Diethyl-4-[3-ethyl-2-(3-ethyl-3-methylpentan-2-yl)azetidin-3-yl]butyl]-3-ethyl-3-methylazetidine
CID 123886690
8-[2-(1,8-Diazaspiro[3.5]nonan-8-yl)propyl]-6-propan-2-yl-2,6-diazaspiro[3.5]nonane
CID 129237357
2,2,3-Trimethyl-8-nonan-5-yl-5,8-diazaspiro[3.5]nonane
CID 129260308
1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine
CID 134184054
5-Tert-butyl-6-(2,2-dimethylpropyl)-2,5-diazaspiro[3.5]nonane
CID 138605235
6-[2-(1,7-Diazaspiro[3.5]nonan-7-yl)propyl]-2-methyl-2,5-diazaspiro[3.5]nonane
CID 138607922
1-N-[2-(3-aminopropylamino)ethyl]-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)heptane-1,3-diamine
CID 141325273
N,N-diethyl-3,4-dimethylpentan-1-amine;ethane;N-ethylethanamine;3-methylazetidine;2-(4-methylpentyl)azetidine
CID 144821519
1,4-Dimethyl-4-[1-(3-propan-2-ylazetidin-2-yl)propan-2-yl]piperidine
CID 146244497

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine?
The IUPAC name of 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine (CID 131991579) is 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine.
What is the SMILES notation for 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine?
The canonical SMILES for 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine is CCN1CC(NC2(C)CCN3CC(NC(C)(C)C)C3CC(C)(C)C3CCN(CC)C(C3)C2)C1.
What is the InChIKey of 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine?
The InChIKey is YMURFGWLDUUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N5/c1-9-31-18-22(19-31)29-28(8)12-14-33-20-24(30-26(3,4)5)25(33)17-27(6,7)21-11-13-32(10-2)23(15-21)16-28/h21-25,29-30H,9-20H2,1-8H3.
What are the key properties of 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine?
5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine has a molecular weight of 461.78 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-13-ethyl-10-N-(1-ethylazetidin-3-yl)-2,2,10-trimethyl-7,13-diazatricyclo[10.3.1.04,7]hexadecane-5,10-diamine is sourced from PubChem (CID 131991579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).