2,3-dichloro-N-pent-3-ynylaniline

C11H11Cl2N — CID 104744100

IUPAC2,3-dichloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h5-7,14H,4,8H2,1H3
InChIKeyPJDDYBIPKHMRQE-UHFFFAOYSA-N
MW228.12 g/mol
LogP3.82
Rot. Bonds3

About 2,3-dichloro-N-pent-3-ynylaniline

2,3-dichloro-N-pent-3-ynylaniline (PubChem CID 104744100) has the molecular formula C11H11Cl2N and a molecular weight of 228.12 g/mol. Its IUPAC name is 2,3-dichloro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2,3-dichloro-N-pent-3-ynylaniline
PubChem CID104744100
Molecular FormulaC11H11Cl2N
Molecular Weight228.12 g/mol
Exact Mass227.03
IUPAC Name2,3-dichloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h5-7,14H,4,8H2,1H3
InChIKeyPJDDYBIPKHMRQE-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 53.82
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

3-(2,3-dichloroanilino)propanenitrile
CID 39243546
N-(2,3-dichlorophenyl)-N'-(2,4-dichlorophenyl)ethane-1,2-diamine
CID 54806246
2-ethyl-N-pent-3-ynylaniline
CID 104744087
2,3-dichloro-N-(3-fluoropropyl)aniline
CID 81106558
2-methoxy-N-pent-3-ynylaniline
CID 104744047
2,4,6-trichloro-N-pent-3-ynylaniline
CID 104806201
N-(2,3-dichlorophenyl)-N'-(2,5-dichlorophenyl)ethane-1,2-diamine
CID 54809670
2-bromo-4-chloro-N-pent-3-ynylaniline
CID 104807292
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
3-(2,3-dichloroanilino)propanamide
CID 43152512
2-chloro-6-[(pent-3-ynylamino)methyl]phenol
CID 115978358
2,3-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54797935

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-pent-3-ynylaniline?
The IUPAC name of 2,3-dichloro-N-pent-3-ynylaniline (CID 104744100) is 2,3-dichloro-N-pent-3-ynylaniline.
What is the SMILES notation for 2,3-dichloro-N-pent-3-ynylaniline?
The canonical SMILES for 2,3-dichloro-N-pent-3-ynylaniline is CC#CCCNc1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-pent-3-ynylaniline?
The InChIKey is PJDDYBIPKHMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h5-7,14H,4,8H2,1H3.
What are the key properties of 2,3-dichloro-N-pent-3-ynylaniline?
2,3-dichloro-N-pent-3-ynylaniline has a molecular weight of 228.12 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-pent-3-ynylaniline is sourced from PubChem (CID 104744100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).