N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine

C14H17Br2NO — CID 106225552

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cc(Br)c(OCC)c(Br)c1
InChIInChI=1S/C14H17Br2NO/c1-4-11(5-2)17-9-10-7-12(15)14(18-6-3)13(16)8-10/h1,7-8,11,17H,5-6,9H2,2-3H3
InChIKeyINAFLIUXPVMQAJ-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.11
Rot. Bonds6

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine (PubChem CID 106225552) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine
PubChem CID106225552
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cc(Br)c(OCC)c(Br)c1
InChIInChI=1S/C14H17Br2NO/c1-4-11(5-2)17-9-10-7-12(15)14(18-6-3)13(16)8-10/h1,7-8,11,17H,5-6,9H2,2-3H3
InChIKeyINAFLIUXPVMQAJ-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 104854712
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43435325
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272
(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599696

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine (CID 106225552) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1cc(Br)c(OCC)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine?
The InChIKey is INAFLIUXPVMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-4-11(5-2)17-9-10-7-12(15)14(18-6-3)13(16)8-10/h1,7-8,11,17H,5-6,9H2,2-3H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine has a molecular weight of 375.10 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).