trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine

C17H24N4 — CID 99604884

IUPACtrans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine
SMILESCC1(C)[C@@H](NCCCn2ccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N4/c1-17(2)15(14-7-4-3-5-8-14)13-16(17)18-9-6-11-21-12-10-19-20-21/h3-5,7-8,10,12,15-16,18H,6,9,11,13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGFVGLTCLJPGYBN-HOTGVXAUSA-N
MW284.41 g/mol
LogP2.84
Rot. Bonds6

About trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine

trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine (PubChem CID 99604884) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine
PubChem CID99604884
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine
SMILESCC1(C)[C@@H](NCCCn2ccnn2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N4/c1-17(2)15(14-7-4-3-5-8-14)13-16(17)18-9-6-11-21-12-10-19-20-21/h3-5,7-8,10,12,15-16,18H,6,9,11,13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGFVGLTCLJPGYBN-HOTGVXAUSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.84
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

(2R)-4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149501863
1-(2,3-Diphenylpropyl)triazole
CID 155562191
(1S)-1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-N-[2-(triazol-1-yl)ethyl]butan-1-amine
CID 100621377
(3S)-N-(3-phenylcyclobutyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 124887352
2-cyclobutyl-N-[1-(1-methyltriazol-4-yl)ethyl]-1-phenylethanamine
CID 126822128
4-(4-Fluorophenyl)-2-[4-(triazol-1-yl)butyl]-1,2,3,6-tetrahydropyridine
CID 140431602
4-(Triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 142737241
1-[4-(4-Fluorophenyl)-2-(triazol-1-yl)cyclopentyl]piperidin-3-amine
CID 175883978
1-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]-2H-pyridine
CID 176055285
1-Benzyl-6-hexyl-1h-1,2,3-triazole
CID 139593734
(1R)-1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-N-[2-(triazol-1-yl)ethyl]butan-1-amine
CID 100621394
1-(4-fluorophenyl)-N-[2-(triazol-1-yl)ethyl]propan-1-amine
CID 104096666

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine (CID 99604884) is trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine is CC1(C)[C@@H](NCCCn2ccnn2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine?
The InChIKey is GFVGLTCLJPGYBN-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N4/c1-17(2)15(14-7-4-3-5-8-14)13-16(17)18-9-6-11-21-12-10-19-20-21/h3-5,7-8,10,12,15-16,18H,6,9,11,13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine?
trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine has a molecular weight of 284.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-phenyl-N-[3-(triazol-1-yl)propyl]cyclobutan-1-amine is sourced from PubChem (CID 99604884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).