N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine

C13H18BrNO — CID 60657611

IUPACN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO/c1-4-7-16-13-6-5-11(8-12(13)14)9-15-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3
InChIKeyHODGDQNWAOBRIK-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds6

About N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine

N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine (PubChem CID 60657611) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
PubChem CID60657611
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C13H18BrNO/c1-4-7-16-13-6-5-11(8-12(13)14)9-15-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3
InChIKeyHODGDQNWAOBRIK-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.51
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-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
CID 3906390
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63045872

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine (CID 60657611) is N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine is C=CCOc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The InChIKey is HODGDQNWAOBRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-7-16-13-6-5-11(8-12(13)14)9-15-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3.
What are the key properties of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine has a molecular weight of 284.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 60657611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).