N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine

C18H19ClN2 — CID 127030658

IUPACN-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
SMILESCn1cc(CCNCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2/c1-21-13-15(17-4-2-3-5-18(17)21)10-11-20-12-14-6-8-16(19)9-7-14/h2-9,13,20H,10-12H2,1H3
InChIKeyMTDSRVASSPWRFV-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.16
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine

N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine (PubChem CID 127030658) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
PubChem CID127030658
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
SMILESCn1cc(CCNCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN2/c1-21-13-15(17-4-2-3-5-18(17)21)10-11-20-12-14-6-8-16(19)9-7-14/h2-9,13,20H,10-12H2,1H3
InChIKeyMTDSRVASSPWRFV-UHFFFAOYSA-N
XLogP4.16
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine (CID 127030658) is N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine is Cn1cc(CCNCc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine?
The InChIKey is MTDSRVASSPWRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-21-13-15(17-4-2-3-5-18(17)21)10-11-20-12-14-6-8-16(19)9-7-14/h2-9,13,20H,10-12H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine?
N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine has a molecular weight of 298.82 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1-methylindol-3-yl)ethanamine is sourced from PubChem (CID 127030658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).