N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

C19H21N3O2 — CID 46982305

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
SMILESCCOc1ccccc1CN(Cc1ccc2nonc2c1)C1CC1
InChIInChI=1S/C19H21N3O2/c1-2-23-19-6-4-3-5-15(19)13-22(16-8-9-16)12-14-7-10-17-18(11-14)21-24-20-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3
InChIKeyHBWNVKNIKGGQME-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.79
Rot. Bonds7

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine (PubChem CID 46982305) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
PubChem CID46982305
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
SMILESCCOc1ccccc1CN(Cc1ccc2nonc2c1)C1CC1
InChIInChI=1S/C19H21N3O2/c1-2-23-19-6-4-3-5-15(19)13-22(16-8-9-16)12-14-7-10-17-18(11-14)21-24-20-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3
InChIKeyHBWNVKNIKGGQME-UHFFFAOYSA-N
XLogP3.79
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate
CID 16187640
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol
CID 16191053
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol
CID 16188380
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol
CID 16189170
1-(3-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol
CID 45194263
(2,1,3-Benzoxadiazol-4-ylmethyl)ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amine
CID 45203077
1-(2-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol
CID 45229072
2-[4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol
CID 45238808
2-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
CID 118717909
2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine
CID 118717929
5-[4-(2-Fluoro-ethoxy)-phenyl]-benzo[1,2,5]oxadiazole
CID 86004343
5-[3-(2-Fluoroethoxy)-phenyl]-Benzo[1,2,5]oxadiazole
CID 86004373

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine (CID 46982305) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine is CCOc1ccccc1CN(Cc1ccc2nonc2c1)C1CC1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine?
The InChIKey is HBWNVKNIKGGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-23-19-6-4-3-5-15(19)13-22(16-8-9-16)12-14-7-10-17-18(11-14)21-24-20-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine has a molecular weight of 323.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(2-ethoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 46982305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).