(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine

C22H28N4 — CID 124806079

IUPAC(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine
SMILESCC(C)n1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H28N4/c1-17(2)26-24-21(22(25-26)20-12-8-5-9-13-20)16-23-18(3)14-15-19-10-6-4-7-11-19/h4-13,17-18,23H,14-16H2,1-3H3/t18-/m0/s1
InChIKeyMYTHIGRRODDWAS-SFHVURJKSA-N
MW348.49 g/mol
LogP4.64
Rot. Bonds8

About (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine

(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine (PubChem CID 124806079) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine
PubChem CID124806079
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine
SMILESCC(C)n1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H28N4/c1-17(2)26-24-21(22(25-26)20-12-8-5-9-13-20)16-23-18(3)14-15-19-10-6-4-7-11-19/h4-13,17-18,23H,14-16H2,1-3H3/t18-/m0/s1
InChIKeyMYTHIGRRODDWAS-SFHVURJKSA-N
XLogP4.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124830978
(2R)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821453
(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821452
2-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]ethanamine
CID 124810142
N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 133108212
(2S)-4-phenyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 41047282
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
4-phenyl-N-(pyridin-4-ylmethyl)butan-2-amine;hydrochloride
CID 17206485
(2R)-4-phenyl-N-(thiophen-3-ylmethyl)butan-2-amine
CID 28667748
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine?
The IUPAC name of (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine (CID 124806079) is (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine is CC(C)n1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine?
The InChIKey is MYTHIGRRODDWAS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4/c1-17(2)26-24-21(22(25-26)20-12-8-5-9-13-20)16-23-18(3)14-15-19-10-6-4-7-11-19/h4-13,17-18,23H,14-16H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine?
(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine has a molecular weight of 348.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 124806079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).