N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline

C15H11Cl2N — CID 30055580

IUPACN-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl2N/c1-2-11-4-3-5-14(8-11)18-10-12-6-7-13(16)9-15(12)17/h1,3-9,18H,10H2
InChIKeyBAPGUBGPILTTBG-UHFFFAOYSA-N
MW276.17 g/mol
LogP4.59
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline

N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline (PubChem CID 30055580) has the molecular formula C15H11Cl2N and a molecular weight of 276.17 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
PubChem CID30055580
Molecular FormulaC15H11Cl2N
Molecular Weight276.17 g/mol
Exact Mass275.03
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl2N/c1-2-11-4-3-5-14(8-11)18-10-12-6-7-13(16)9-15(12)17/h1,3-9,18H,10H2
InChIKeyBAPGUBGPILTTBG-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 54.59
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

N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
CID 62100571
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111197480
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
3-[(2,4-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688508
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
N-[(2,4-dichlorophenyl)methyl]pyridin-3-amine;dihydrochloride
CID 71432381
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
N-[(2,4-dichlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739948
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline (CID 30055580) is N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline is C#Cc1cccc(NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline?
The InChIKey is BAPGUBGPILTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N/c1-2-11-4-3-5-14(8-11)18-10-12-6-7-13(16)9-15(12)17/h1,3-9,18H,10H2.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline?
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline has a molecular weight of 276.17 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline is sourced from PubChem (CID 30055580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).