N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine

C14H18BrNO — CID 112620424

IUPACN-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
SMILESC=CCOc1c(C)cc(Br)cc1CNC1CC1
InChIInChI=1S/C14H18BrNO/c1-3-6-17-14-10(2)7-12(15)8-11(14)9-16-13-4-5-13/h3,7-8,13,16H,1,4-6,9H2,2H3
InChIKeyYTRNXAYSFZDJTR-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.57
Rot. Bonds6

About N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine

N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine (PubChem CID 112620424) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
PubChem CID112620424
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
SMILESC=CCOc1c(C)cc(Br)cc1CNC1CC1
InChIInChI=1S/C14H18BrNO/c1-3-6-17-14-10(2)7-12(15)8-11(14)9-16-13-4-5-13/h3,7-8,13,16H,1,4-6,9H2,2H3
InChIKeyYTRNXAYSFZDJTR-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.57
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-[(5-bromo-3-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 112620448
N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 115961576
2-[4-bromo-2-[(cyclopropylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961626
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 171919480
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine (CID 112620424) is N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine is C=CCOc1c(C)cc(Br)cc1CNC1CC1.
What is the InChIKey of N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine?
The InChIKey is YTRNXAYSFZDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-6-17-14-10(2)7-12(15)8-11(14)9-16-13-4-5-13/h3,7-8,13,16H,1,4-6,9H2,2H3.
What are the key properties of N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine?
N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine has a molecular weight of 296.21 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 112620424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).