2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine

C12H13BrClNO — CID 62572486

IUPAC2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO/c1-3-6-15-8-9(2)16-12-5-4-10(14)7-11(12)13/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyYKQDWTPJEDOIGB-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine

2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 62572486) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID62572486
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO/c1-3-6-15-8-9(2)16-12-5-4-10(14)7-11(12)13/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyYKQDWTPJEDOIGB-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.09
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'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62571552
2-(2-bromo-4-chlorophenoxy)-N-ethylpropan-1-amine
CID 62459615
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
CID 79403408
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572544
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
N-[2-(2,4-dibromophenoxy)propyl]-2-methylpropan-1-amine
CID 63516536
2-(2-bromo-4-chlorophenoxy)-N-ethylbutan-1-amine
CID 62459460
4-(2-bromo-4-chlorophenoxy)pentanehydrazide
CID 63575506
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine (CID 62572486) is 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is YKQDWTPJEDOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-3-6-15-8-9(2)16-12-5-4-10(14)7-11(12)13/h1,4-5,7,9,15H,6,8H2,2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine?
2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 302.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).