2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine

C14H28F3N3O — CID 61491188

IUPAC2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-13(10-18)11-20-5-2-4-19(7-8-20)6-3-9-21-12-14(15,16)17/h13H,2-12,18H2,1H3
InChIKeyWHQHKAKLBROIRG-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.56
Rot. Bonds8

About 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine

2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 61491188) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID61491188
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-13(10-18)11-20-5-2-4-19(7-8-20)6-3-9-21-12-14(15,16)17/h13H,2-12,18H2,1H3
InChIKeyWHQHKAKLBROIRG-UHFFFAOYSA-N
XLogP1.56
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43457112
2-methyl-3-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]propan-1-amine
CID 113326267
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
2-methyl-3-pyrrolidin-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 62990666
5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol
CID 62227492
2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-amine
CID 43252914
4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
CID 106838250
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
CID 63339270
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-amine
CID 112588403
N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]ethanamine
CID 63853081
2-methyl-3-(4-octylpiperazin-1-yl)propan-1-amine
CID 43252936
5-[4-(3-amino-2-methylpropyl)piperazin-1-yl]pentan-1-ol
CID 62227302

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine (CID 61491188) is 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine is CC(CN)CN1CCCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is WHQHKAKLBROIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c1-13(10-18)11-20-5-2-4-19(7-8-20)6-3-9-21-12-14(15,16)17/h13H,2-12,18H2,1H3.
What are the key properties of 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 311.39 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 61491188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).