N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

C16H22BrNO — CID 102641210

IUPACN-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H22BrNO/c1-4-16(2,11-18-14-6-7-14)10-12-9-13(17)5-8-15(12)19-3/h4-5,8-9,14,18H,1,6-7,10-11H2,2-3H3
InChIKeyFJXVKDMMSTYFNC-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.94
Rot. Bonds7

About N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 102641210) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
PubChem CID102641210
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H22BrNO/c1-4-16(2,11-18-14-6-7-14)10-12-9-13(17)5-8-15(12)19-3/h4-5,8-9,14,18H,1,6-7,10-11H2,2-3H3
InChIKeyFJXVKDMMSTYFNC-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.94
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

N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641215
N-[2-[(5-bromo-2-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641258
N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641277
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[4-(5-bromo-2-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 81018729
4-bromo-2-(2-chloro-2-methylpropyl)-1-methoxybenzene
CID 4605776
3-(5-bromo-2-methoxyphenyl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83151485
4-bromo-2-(3-chloro-2-cyclopropyl-2-methylpropyl)-1-methoxybenzene
CID 83151167
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115207139
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 106271907

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (CID 102641210) is N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)Cc1cc(Br)ccc1OC.
What is the InChIKey of N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is FJXVKDMMSTYFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-16(2,11-18-14-6-7-14)10-12-9-13(17)5-8-15(12)19-3/h4-5,8-9,14,18H,1,6-7,10-11H2,2-3H3.
What are the key properties of N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 324.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).