N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine

C11H11Br2N — CID 130617331

IUPACN-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)cc(Br)c1
InChIInChI=1S/C11H11Br2N/c1-2-3-4-14-8-9-5-10(12)7-11(13)6-9/h5-7,14H,4,8H2,1H3
InChIKeyFDXCPRSUGMEYKB-UHFFFAOYSA-N
MW317.02 g/mol
LogP3.32
Rot. Bonds3

About N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine

N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine (PubChem CID 130617331) has the molecular formula C11H11Br2N and a molecular weight of 317.02 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
PubChem CID130617331
Molecular FormulaC11H11Br2N
Molecular Weight317.02 g/mol
Exact Mass314.93
IUPAC NameN-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)cc(Br)c1
InChIInChI=1S/C11H11Br2N/c1-2-3-4-14-8-9-5-10(12)7-11(13)6-9/h5-7,14H,4,8H2,1H3
InChIKeyFDXCPRSUGMEYKB-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 53.32
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-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
CID 115908797
4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3,4-difluorophenyl)methyl]but-2-yn-1-amine
CID 62311938
N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine
CID 130702361
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine
CID 115866320
N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
CID 103868568
N-(1H-indol-5-ylmethyl)but-2-yn-1-amine
CID 102911910
N-(1H-indol-6-ylmethyl)but-2-yn-1-amine
CID 102911908
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
CID 113342021
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine (CID 130617331) is N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine is CC#CCNCc1cc(Br)cc(Br)c1.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine?
The InChIKey is FDXCPRSUGMEYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N/c1-2-3-4-14-8-9-5-10(12)7-11(13)6-9/h5-7,14H,4,8H2,1H3.
What are the key properties of N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine?
N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine has a molecular weight of 317.02 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 130617331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).