N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine

C24H43N3O2 — CID 167241660

IUPACN-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine
SMILESCC(C)OCCCCCc1cccc(OCCN2CCCN(NC(C)(C)C)C2)c1
InChIInChI=1S/C24H43N3O2/c1-21(2)28-17-8-6-7-11-22-12-9-13-23(19-22)29-18-16-26-14-10-15-27(20-26)25-24(3,4)5/h9,12-13,19,21,25H,6-8,10-11,14-18,20H2,1-5H3
InChIKeyYJYBUXDINUQZLU-UHFFFAOYSA-N
MW405.63 g/mol
LogP4.47
Rot. Bonds12

About N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine

N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine (PubChem CID 167241660) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine
PubChem CID167241660
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC NameN-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine
SMILESCC(C)OCCCCCc1cccc(OCCN2CCCN(NC(C)(C)C)C2)c1
InChIInChI=1S/C24H43N3O2/c1-21(2)28-17-8-6-7-11-22-12-9-13-23(19-22)29-18-16-26-14-10-15-27(20-26)25-24(3,4)5/h9,12-13,19,21,25H,6-8,10-11,14-18,20H2,1-5H3
InChIKeyYJYBUXDINUQZLU-UHFFFAOYSA-N
XLogP4.47
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62438277
1-[2-[3-(5-ethoxypentyl)phenoxy]ethyl]-N-propan-2-ylpiperidin-3-amine;molecular hydrogen
CID 142389356
N-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 170714078
2-methyl-N-[[3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 63055726
4-[2-[3-(3-methoxypropyl)phenoxy]propan-2-yl]-1-(2-propan-2-yloxyethyl)piperidine
CID 155022989
N-methyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60883623
6-propan-2-yloxyhexylbenzene
CID 57124523
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
1-(2-propan-2-yloxyethoxy)-3-[[3-(2-propan-2-yloxyethoxy)phenyl]methyl]benzene
CID 153498414
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine?
The IUPAC name of N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine (CID 167241660) is N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine?
The canonical SMILES for N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine is CC(C)OCCCCCc1cccc(OCCN2CCCN(NC(C)(C)C)C2)c1.
What is the InChIKey of N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine?
The InChIKey is YJYBUXDINUQZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-21(2)28-17-8-6-7-11-22-12-9-13-23(19-22)29-18-16-26-14-10-15-27(20-26)25-24(3,4)5/h9,12-13,19,21,25H,6-8,10-11,14-18,20H2,1-5H3.
What are the key properties of N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine?
N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine has a molecular weight of 405.63 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[3-(5-propan-2-yloxypentyl)phenoxy]ethyl]-1,3-diazinan-1-amine is sourced from PubChem (CID 167241660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).