(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol

C19H38N4O — CID 146352729

IUPAC(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
SMILESCCC(C)(C)NCCCCc1cnnn1C[C@](O)(CC)C(C)(C)C
InChIInChI=1S/C19H38N4O/c1-8-18(6,7)20-13-11-10-12-16-14-21-22-23(16)15-19(24,9-2)17(3,4)5/h14,20,24H,8-13,15H2,1-7H3/t19-/m1/s1
InChIKeyFBCYUOPMNJKJPK-LJQANCHMSA-N
MW338.54 g/mol
LogP3.57
Rot. Bonds10

About (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol

(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol (PubChem CID 146352729) has the molecular formula C19H38N4O and a molecular weight of 338.54 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
PubChem CID146352729
Molecular FormulaC19H38N4O
Molecular Weight338.54 g/mol
Exact Mass338.30
IUPAC Name(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
SMILESCCC(C)(C)NCCCCc1cnnn1C[C@](O)(CC)C(C)(C)C
InChIInChI=1S/C19H38N4O/c1-8-18(6,7)20-13-11-10-12-16-14-21-22-23(16)15-19(24,9-2)17(3,4)5/h14,20,24H,8-13,15H2,1-7H3/t19-/m1/s1
InChIKeyFBCYUOPMNJKJPK-LJQANCHMSA-N
XLogP3.57
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol (CID 146352729) is (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol is CCC(C)(C)NCCCCc1cnnn1C[C@](O)(CC)C(C)(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol?
The InChIKey is FBCYUOPMNJKJPK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H38N4O/c1-8-18(6,7)20-13-11-10-12-16-14-21-22-23(16)15-19(24,9-2)17(3,4)5/h14,20,24H,8-13,15H2,1-7H3/t19-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol?
(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol has a molecular weight of 338.54 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol is sourced from PubChem (CID 146352729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).