N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine

C10H9Br2N — CID 115692967

IUPACN-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C10H9Br2N/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h1,3-4,6,13H,5,7H2
InChIKeyUTDICGKWJUFACC-UHFFFAOYSA-N
MW303.00 g/mol
LogP2.93
Rot. Bonds3

About N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine

N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine (PubChem CID 115692967) has the molecular formula C10H9Br2N and a molecular weight of 303.00 g/mol. Its IUPAC name is N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
PubChem CID115692967
Molecular FormulaC10H9Br2N
Molecular Weight303.00 g/mol
Exact Mass300.91
IUPAC NameN-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C10H9Br2N/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h1,3-4,6,13H,5,7H2
InChIKeyUTDICGKWJUFACC-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100
[4-[[(3,4-dibromophenyl)methylamino]methyl]phenyl]methanol
CID 107229828
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
N-[[4-(diethylaminomethyl)phenyl]methyl]prop-2-yn-1-amine
CID 60697149
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(3,4-dibromophenyl)methyl]-2-ethoxypropan-1-amine
CID 115693242
N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115693255
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine (CID 115692967) is N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine is C#CCNCc1ccc(Br)c(Br)c1.
What is the InChIKey of N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine?
The InChIKey is UTDICGKWJUFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h1,3-4,6,13H,5,7H2.
What are the key properties of N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine?
N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine has a molecular weight of 303.00 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 115692967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).