N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C16H24N4O — CID 64547531

IUPACN-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCCCCOc1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C16H24N4O/c1-2-3-4-11-21-15-7-5-14(6-8-15)12-17-10-9-16-18-13-19-20-16/h5-8,13,17H,2-4,9-12H2,1H3,(H,18,19,20)
InChIKeyDILXNPFYKIJTAX-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.71
Rot. Bonds10

About N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547531) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547531
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCCCCOc1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C16H24N4O/c1-2-3-4-11-21-15-7-5-14(6-8-15)12-17-10-9-16-18-13-19-20-16/h5-8,13,17H,2-4,9-12H2,1H3,(H,18,19,20)
InChIKeyDILXNPFYKIJTAX-UHFFFAOYSA-N
XLogP2.71
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61284679

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547531) is N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is CCCCCOc1ccc(CNCCc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is DILXNPFYKIJTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-2-3-4-11-21-15-7-5-14(6-8-15)12-17-10-9-16-18-13-19-20-16/h5-8,13,17H,2-4,9-12H2,1H3,(H,18,19,20).
What are the key properties of N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 288.39 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).