(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine

C16H24N4O — CID 97230919

IUPAC(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
SMILESCOc1ccc([C@H](C)[C@@H](C)N[C@@H](C)Cn2cncn2)cc1
InChIInChI=1S/C16H24N4O/c1-12(9-20-11-17-10-18-20)19-14(3)13(2)15-5-7-16(21-4)8-6-15/h5-8,10-14,19H,9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyDCXRBKOLSSSRCY-BFHYXJOUSA-N
MW288.39 g/mol
LogP2.46
Rot. Bonds7

About (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine

(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine (PubChem CID 97230919) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine.

Molecular Properties

Compound Name(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
PubChem CID97230919
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
SMILESCOc1ccc([C@H](C)[C@@H](C)N[C@@H](C)Cn2cncn2)cc1
InChIInChI=1S/C16H24N4O/c1-12(9-20-11-17-10-18-20)19-14(3)13(2)15-5-7-16(21-4)8-6-15/h5-8,10-14,19H,9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyDCXRBKOLSSSRCY-BFHYXJOUSA-N
XLogP2.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563469
1-methoxy-3-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 115714412
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 129369537
(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230935
(2R)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230936
1-(4-methoxyphenyl)-N-(1-pyrazol-1-ylpropan-2-yl)propan-1-amine
CID 43749281
1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13391690
(2R)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 125439339
1-(4-methoxyphenyl)-2-(1-pyrazol-1-ylpropan-2-ylamino)ethanol
CID 56828855
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51490228
3-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-2-amine
CID 115707201

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine?
The IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine (CID 97230919) is (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine.
What is the SMILES notation for (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine?
The canonical SMILES for (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine is COc1ccc([C@H](C)[C@@H](C)N[C@@H](C)Cn2cncn2)cc1.
What is the InChIKey of (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine?
The InChIKey is DCXRBKOLSSSRCY-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(9-20-11-17-10-18-20)19-14(3)13(2)15-5-7-16(21-4)8-6-15/h5-8,10-14,19H,9H2,1-4H3/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine?
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine has a molecular weight of 288.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine is sourced from PubChem (CID 97230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).