N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine

C14H18Cl2N2O — CID 10662008

IUPACN-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine
SMILESCCCCNCCOc1ccc(Cl)c2[nH]cc(Cl)c12
InChIInChI=1S/C14H18Cl2N2O/c1-2-3-6-17-7-8-19-12-5-4-10(15)14-13(12)11(16)9-18-14/h4-5,9,17-18H,2-3,6-8H2,1H3
InChIKeyDVPXADLRRWRKTQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.24
Rot. Bonds7

About N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine

N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine (PubChem CID 10662008) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine
PubChem CID10662008
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC NameN-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine
SMILESCCCCNCCOc1ccc(Cl)c2[nH]cc(Cl)c12
InChIInChI=1S/C14H18Cl2N2O/c1-2-3-6-17-7-8-19-12-5-4-10(15)14-13(12)11(16)9-18-14/h4-5,9,17-18H,2-3,6-8H2,1H3
InChIKeyDVPXADLRRWRKTQ-UHFFFAOYSA-N
XLogP4.24
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.24
H-Bond Donors ≤ 52
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-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine?
The IUPAC name of N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine (CID 10662008) is N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine is CCCCNCCOc1ccc(Cl)c2[nH]cc(Cl)c12.
What is the InChIKey of N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine?
The InChIKey is DVPXADLRRWRKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-2-3-6-17-7-8-19-12-5-4-10(15)14-13(12)11(16)9-18-14/h4-5,9,17-18H,2-3,6-8H2,1H3.
What are the key properties of N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine?
N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine has a molecular weight of 301.22 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,7-dichloro-1H-indol-4-yl)oxy]ethyl]butan-1-amine is sourced from PubChem (CID 10662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).