N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine

C14H17Br2NO — CID 107742221

IUPACN-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
SMILESC#CCCCOc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C14H17Br2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h1,8-9,17H,4-7,10H2,2H3
InChIKeyJDUKQQKGCQEOKW-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.11
Rot. Bonds7

About N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine

N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine (PubChem CID 107742221) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
PubChem CID107742221
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC NameN-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
SMILESC#CCCCOc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C14H17Br2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h1,8-9,17H,4-7,10H2,2H3
InChIKeyJDUKQQKGCQEOKW-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine 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

N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
CID 60878171
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
CID 107742111
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine (CID 107742221) is N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine is C#CCCCOc1c(Br)cc(CNCC)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine?
The InChIKey is JDUKQQKGCQEOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h1,8-9,17H,4-7,10H2,2H3.
What are the key properties of N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine?
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine has a molecular weight of 375.10 g/mol, XLogP of 4.11, 7 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-pent-4-ynoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).