N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine

C16H24N4O — CID 126821999

IUPACN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine
SMILESCC(NC(C)C(C)OCc1ccccc1)c1ncn(C)n1
InChIInChI=1S/C16H24N4O/c1-12(18-13(2)16-17-11-20(4)19-16)14(3)21-10-15-8-6-5-7-9-15/h5-9,11-14,18H,10H2,1-4H3
InChIKeyPFKQFEHWBKDGDY-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.46
Rot. Bonds7

About N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine

N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine (PubChem CID 126821999) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine.

Molecular Properties

Compound NameN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine
PubChem CID126821999
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine
SMILESCC(NC(C)C(C)OCc1ccccc1)c1ncn(C)n1
InChIInChI=1S/C16H24N4O/c1-12(18-13(2)16-17-11-20(4)19-16)14(3)21-10-15-8-6-5-7-9-15/h5-9,11-14,18H,10H2,1-4H3
InChIKeyPFKQFEHWBKDGDY-UHFFFAOYSA-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

[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(1-methyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 59330649
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
1-chloroethoxymethylbenzene
CID 12510706
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
N-[(1R,2S)-1,2-diphenyl-2-phenylmethoxyethyl]propan-2-amine
CID 15722769
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
3-(1-methoxyethyl)-1-methyl-1,2,4-triazole
CID 175359877

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine?
The IUPAC name of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine (CID 126821999) is N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine.
What is the SMILES notation for N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine?
The canonical SMILES for N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine is CC(NC(C)C(C)OCc1ccccc1)c1ncn(C)n1.
What is the InChIKey of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine?
The InChIKey is PFKQFEHWBKDGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(18-13(2)16-17-11-20(4)19-16)14(3)21-10-15-8-6-5-7-9-15/h5-9,11-14,18H,10H2,1-4H3.
What are the key properties of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine?
N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-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 N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylmethoxybutan-2-amine is sourced from PubChem (CID 126821999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).