N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine

C15H21NO — CID 114471432

IUPACN-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
SMILESC=C(C)CCOc1cccc(CNC2CC2)c1
InChIInChI=1S/C15H21NO/c1-12(2)8-9-17-15-5-3-4-13(10-15)11-16-14-6-7-14/h3-5,10,14,16H,1,6-9,11H2,2H3
InChIKeyITTCOBWSFOCJRH-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.28
Rot. Bonds7

About N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine

N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine (PubChem CID 114471432) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
PubChem CID114471432
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
SMILESC=C(C)CCOc1cccc(CNC2CC2)c1
InChIInChI=1S/C15H21NO/c1-12(2)8-9-17-15-5-3-4-13(10-15)11-16-14-6-7-14/h3-5,10,14,16H,1,6-9,11H2,2H3
InChIKeyITTCOBWSFOCJRH-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
3-[3-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 62324920
2-methyl-N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471605
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
4-[[3-(3-phenylpropoxy)phenyl]methylamino]cyclohexan-1-ol
CID 119128369
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
N-[[3-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471427
N-[[3-(2-ethoxyethoxy)phenyl]methyl]cyclopentanamine
CID 54798922
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
N-[[3-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 61484058

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine (CID 114471432) is N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine is C=C(C)CCOc1cccc(CNC2CC2)c1.
What is the InChIKey of N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is ITTCOBWSFOCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)8-9-17-15-5-3-4-13(10-15)11-16-14-6-7-14/h3-5,10,14,16H,1,6-9,11H2,2H3.
What are the key properties of N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine?
N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 231.34 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114471432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).