cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine

C17H32N4O — CID 138056108

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine
SMILESCCCn1cc(C(C)N[C@@H]2C[C@H](OC(C)(C)C)C2(C)C)nn1
InChIInChI=1S/C17H32N4O/c1-8-9-21-11-13(19-20-21)12(2)18-14-10-15(17(14,6)7)22-16(3,4)5/h11-12,14-15,18H,8-10H2,1-7H3/t12?,14-,15+/m1/s1
InChIKeyJOLYUMPYYNGYOY-UCWKZMIHSA-N
MW308.47 g/mol
LogP3.32
Rot. Bonds6

About cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine

cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine (PubChem CID 138056108) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine
PubChem CID138056108
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine
SMILESCCCn1cc(C(C)N[C@@H]2C[C@H](OC(C)(C)C)C2(C)C)nn1
InChIInChI=1S/C17H32N4O/c1-8-9-21-11-13(19-20-21)12(2)18-14-10-15(17(14,6)7)22-16(3,4)5/h11-12,14-15,18H,8-10H2,1-7H3/t12?,14-,15+/m1/s1
InChIKeyJOLYUMPYYNGYOY-UCWKZMIHSA-N
XLogP3.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine (CID 138056108) is cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine is CCCn1cc(C(C)N[C@@H]2C[C@H](OC(C)(C)C)C2(C)C)nn1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine?
The InChIKey is JOLYUMPYYNGYOY-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H32N4O/c1-8-9-21-11-13(19-20-21)12(2)18-14-10-15(17(14,6)7)22-16(3,4)5/h11-12,14-15,18H,8-10H2,1-7H3/t12?,14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine?
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine has a molecular weight of 308.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-N-[1-(1-propyltriazol-4-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 138056108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).