2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine

C17H16Cl2N2 — CID 11723454

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C17H16Cl2N2/c18-15-6-5-12(9-16(15)19)10-21-11-13(7-8-20)14-3-1-2-4-17(14)21/h1-6,9,11H,7-8,10,20H2
InChIKeyPADGQIJFCXWQKV-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.50
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine

2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine (PubChem CID 11723454) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine
PubChem CID11723454
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C17H16Cl2N2/c18-15-6-5-12(9-16(15)19)10-21-11-13(7-8-20)14-3-1-2-4-17(14)21/h1-6,9,11H,7-8,10,20H2
InChIKeyPADGQIJFCXWQKV-UHFFFAOYSA-N
XLogP4.50
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine (CID 11723454) is 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine is NCCc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine?
The InChIKey is PADGQIJFCXWQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c18-15-6-5-12(9-16(15)19)10-21-11-13(7-8-20)14-3-1-2-4-17(14)21/h1-6,9,11H,7-8,10,20H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine?
2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine has a molecular weight of 319.24 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethanamine is sourced from PubChem (CID 11723454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).