3-bromo-2-chloro-N-pent-4-ynylaniline

C11H11BrClN — CID 130638111

IUPAC3-bromo-2-chloro-N-pent-4-ynylaniline
SMILESC#CCCCNc1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClN/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7,14H,3-4,8H2
InChIKeyRVHJDDOLESUOHD-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.93
Rot. Bonds4

About 3-bromo-2-chloro-N-pent-4-ynylaniline

3-bromo-2-chloro-N-pent-4-ynylaniline (PubChem CID 130638111) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name3-bromo-2-chloro-N-pent-4-ynylaniline
PubChem CID130638111
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC Name3-bromo-2-chloro-N-pent-4-ynylaniline
SMILESC#CCCCNc1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClN/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7,14H,3-4,8H2
InChIKeyRVHJDDOLESUOHD-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.93
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

2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
2-N-pent-4-ynylbenzene-1,2-diamine
CID 175575608
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520
3-fluoro-2-methyl-N-pent-4-ynylaniline
CID 115872054
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
N-pent-4-ynyl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 115871884
4-bromo-2-fluoro-N-pent-4-ynylaniline
CID 115871934
2,3-dichloro-N-(3-fluoropropyl)aniline
CID 81106558
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-pent-4-ynylaniline?
The IUPAC name of 3-bromo-2-chloro-N-pent-4-ynylaniline (CID 130638111) is 3-bromo-2-chloro-N-pent-4-ynylaniline.
What is the SMILES notation for 3-bromo-2-chloro-N-pent-4-ynylaniline?
The canonical SMILES for 3-bromo-2-chloro-N-pent-4-ynylaniline is C#CCCCNc1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-pent-4-ynylaniline?
The InChIKey is RVHJDDOLESUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7,14H,3-4,8H2.
What are the key properties of 3-bromo-2-chloro-N-pent-4-ynylaniline?
3-bromo-2-chloro-N-pent-4-ynylaniline has a molecular weight of 272.57 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-pent-4-ynylaniline is sourced from PubChem (CID 130638111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).