N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine

C13H17Br2NO — CID 63044827

IUPACN-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1ccc(CNCCC)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-3-6-16-8-11-4-5-13(12(15)7-11)17-9-10(2)14/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyKNZAKUKSZHTSNE-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.24
Rot. Bonds7

About N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine (PubChem CID 63044827) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
PubChem CID63044827
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC NameN-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1ccc(CNCCC)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-3-6-16-8-11-4-5-13(12(15)7-11)17-9-10(2)14/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyKNZAKUKSZHTSNE-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 63044671
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63046724
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 60879502
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 114266685
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine (CID 63044827) is N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine is C=C(Br)COc1ccc(CNCCC)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KNZAKUKSZHTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-3-6-16-8-11-4-5-13(12(15)7-11)17-9-10(2)14/h4-5,7,16H,2-3,6,8-9H2,1H3.
What are the key properties of N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine has a molecular weight of 363.09 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).