N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine

C14H18N4O — CID 62446801

IUPACN-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESc1cc(CNC2CC2)cc(OCCn2cncn2)c1
InChIInChI=1S/C14H18N4O/c1-2-12(9-16-13-4-5-13)8-14(3-1)19-7-6-18-11-15-10-17-18/h1-3,8,10-11,13,16H,4-7,9H2
InChIKeyYWVMKXOXODLYLE-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.61
Rot. Bonds7

About N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine

N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine (PubChem CID 62446801) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
PubChem CID62446801
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESc1cc(CNC2CC2)cc(OCCn2cncn2)c1
InChIInChI=1S/C14H18N4O/c1-2-12(9-16-13-4-5-13)8-14(3-1)19-7-6-18-11-15-10-17-18/h1-3,8,10-11,13,16H,4-7,9H2
InChIKeyYWVMKXOXODLYLE-UHFFFAOYSA-N
XLogP1.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
N-[[3-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 62440828
N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 61493252
N-[[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 79178291
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
CID 66769156
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
N-[[3-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 114413214
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471432
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine (CID 62446801) is N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine is c1cc(CNC2CC2)cc(OCCn2cncn2)c1.
What is the InChIKey of N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The InChIKey is YWVMKXOXODLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-12(9-16-13-4-5-13)8-14(3-1)19-7-6-18-11-15-10-17-18/h1-3,8,10-11,13,16H,4-7,9H2.
What are the key properties of N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine?
N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine has a molecular weight of 258.32 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62446801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).