N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine

C14H16BrNO — CID 62415523

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
SMILESC#CCOc1ccc(Br)cc1CNC1CCC1
InChIInChI=1S/C14H16BrNO/c1-2-8-17-14-7-6-12(15)9-11(14)10-16-13-4-3-5-13/h1,6-7,9,13,16H,3-5,8,10H2
InChIKeyRCDLGEFJYAPDDT-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.10
Rot. Bonds5

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine (PubChem CID 62415523) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
PubChem CID62415523
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
SMILESC#CCOc1ccc(Br)cc1CNC1CCC1
InChIInChI=1S/C14H16BrNO/c1-2-8-17-14-7-6-12(15)9-11(14)10-16-13-4-3-5-13/h1,6-7,9,13,16H,3-5,8,10H2
InChIKeyRCDLGEFJYAPDDT-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861454
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 60782101
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 82725346
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine (CID 62415523) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine is C#CCOc1ccc(Br)cc1CNC1CCC1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine?
The InChIKey is RCDLGEFJYAPDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-2-8-17-14-7-6-12(15)9-11(14)10-16-13-4-3-5-13/h1,6-7,9,13,16H,3-5,8,10H2.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine has a molecular weight of 294.19 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine is sourced from PubChem (CID 62415523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).