N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine

C14H18BrNO — CID 115725202

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3
InChIKeyICPYFKJVJXNXCE-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine (PubChem CID 115725202) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
PubChem CID115725202
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3
InChIKeyICPYFKJVJXNXCE-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine 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-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentan-2-amine
CID 43734058
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentan-2-amine
CID 43734064
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43734033
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
CID 61174710
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine (CID 115725202) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine is C#CCC(C)NC(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The InChIKey is ICPYFKJVJXNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine has a molecular weight of 296.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine is sourced from PubChem (CID 115725202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).