N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine

C17H17NO3 — CID 43282414

IUPACN-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
SMILESc1cc(Oc2ccc3c(c2)OCO3)ccc1CNC1CC1
InChIInChI=1S/C17H17NO3/c1-5-14(6-2-12(1)10-18-13-3-4-13)21-15-7-8-16-17(9-15)20-11-19-16/h1-2,5-9,13,18H,3-4,10-11H2
InChIKeyMBZNOGWAVHKGEC-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.46
Rot. Bonds5

About N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine

N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine (PubChem CID 43282414) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
PubChem CID43282414
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
SMILESc1cc(Oc2ccc3c(c2)OCO3)ccc1CNC1CC1
InChIInChI=1S/C17H17NO3/c1-5-14(6-2-12(1)10-18-13-3-4-13)21-15-7-8-16-17(9-15)20-11-19-16/h1-2,5-9,13,18H,3-4,10-11H2
InChIKeyMBZNOGWAVHKGEC-UHFFFAOYSA-N
XLogP3.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(1,3-benzodioxol-5-yloxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62298280
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
N-[[4-(3,5-dimethylphenoxy)phenyl]methyl]cyclopropanamine
CID 43283085
N-[[4-(4-bromophenoxy)phenyl]methyl]cyclopropanamine
CID 43282937
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
CID 116996638
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
N-[[4-(2,5-dimethylphenoxy)phenyl]methyl]cyclopropanamine
CID 43283027
N-[(4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 39248013

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine (CID 43282414) is N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine is c1cc(Oc2ccc3c(c2)OCO3)ccc1CNC1CC1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine?
The InChIKey is MBZNOGWAVHKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-5-14(6-2-12(1)10-18-13-3-4-13)21-15-7-8-16-17(9-15)20-11-19-16/h1-2,5-9,13,18H,3-4,10-11H2.
What are the key properties of N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine?
N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine has a molecular weight of 283.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 43282414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).