1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine

C14H18BrN — CID 115819466

IUPAC1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cccc(Br)c1C
InChIInChI=1S/C14H18BrN/c1-4-6-10-14(16-5-2)12-8-7-9-13(15)11(12)3/h7-9,14,16H,5,10H2,1-3H3
InChIKeyOEGVTWSKQHMWGY-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.82
Rot. Bonds4

About 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine

1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine (PubChem CID 115819466) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
PubChem CID115819466
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cccc(Br)c1C
InChIInChI=1S/C14H18BrN/c1-4-6-10-14(16-5-2)12-8-7-9-13(15)11(12)3/h7-9,14,16H,5,10H2,1-3H3
InChIKeyOEGVTWSKQHMWGY-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834241
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819469
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
CID 115819947
1-(3-bromo-2-methylphenyl)hex-4-ynylhydrazine
CID 105335067
1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
1-(2,6-dimethyl-3-pyridinyl)-N-ethylpent-3-yn-1-amine
CID 105112281
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
CID 115819252
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine (CID 115819466) is 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine is CC#CCC(NCC)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine?
The InChIKey is OEGVTWSKQHMWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-6-10-14(16-5-2)12-8-7-9-13(15)11(12)3/h7-9,14,16H,5,10H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine?
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine is sourced from PubChem (CID 115819466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).