N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C16H22N4O — CID 80684230

IUPACN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(C(NCCc2ncn(C)n2)C2CC2)cc1
InChIInChI=1S/C16H22N4O/c1-20-11-18-15(19-20)9-10-17-16(12-3-4-12)13-5-7-14(21-2)8-6-13/h5-8,11-12,16-17H,3-4,9-10H2,1-2H3
InChIKeyDWTFUXMEAHMBLL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.11
Rot. Bonds7

About N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80684230) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80684230
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(C(NCCc2ncn(C)n2)C2CC2)cc1
InChIInChI=1S/C16H22N4O/c1-20-11-18-15(19-20)9-10-17-16(12-3-4-12)13-5-7-14(21-2)8-6-13/h5-8,11-12,16-17H,3-4,9-10H2,1-2H3
InChIKeyDWTFUXMEAHMBLL-UHFFFAOYSA-N
XLogP2.11
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43768001
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
N'-[cyclopropyl-(4-methoxyphenyl)methyl]butane-1,4-diamine
CID 60894909
5-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]pentan-1-ol
CID 103714492
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 80685309
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
N-[(4-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 65423233
(1S)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 52532790
1-cyclopropyl-1-(4-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 60857089
4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile
CID 112840952
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
1-cyclopropyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 103790195

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 80684230) is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is COc1ccc(C(NCCc2ncn(C)n2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DWTFUXMEAHMBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20-11-18-15(19-20)9-10-17-16(12-3-4-12)13-5-7-14(21-2)8-6-13/h5-8,11-12,16-17H,3-4,9-10H2,1-2H3.
What are the key properties of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80684230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).