N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine

C17H25BrN2O — CID 62830801

IUPACN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1c(Br)c2ccccc2n1CCNCCCOC(C)C
InChIInChI=1S/C17H25BrN2O/c1-13(2)21-12-6-9-19-10-11-20-14(3)17(18)15-7-4-5-8-16(15)20/h4-5,7-8,13,19H,6,9-12H2,1-3H3
InChIKeyQQBRQKFAMYRWSR-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.12
Rot. Bonds8

About N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 62830801) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID62830801
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1c(Br)c2ccccc2n1CCNCCCOC(C)C
InChIInChI=1S/C17H25BrN2O/c1-13(2)21-12-6-9-19-10-11-20-14(3)17(18)15-7-4-5-8-16(15)20/h4-5,7-8,13,19H,6,9-12H2,1-3H3
InChIKeyQQBRQKFAMYRWSR-UHFFFAOYSA-N
XLogP4.12
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 62830801) is N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine is Cc1c(Br)c2ccccc2n1CCNCCCOC(C)C.
What is the InChIKey of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is QQBRQKFAMYRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(2)21-12-6-9-19-10-11-20-14(3)17(18)15-7-4-5-8-16(15)20/h4-5,7-8,13,19H,6,9-12H2,1-3H3.
What are the key properties of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 353.30 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 62830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).