N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine

C15H20N2 — CID 94074093

IUPACN-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn(C(C)C)c2ccccc12
InChIInChI=1S/C15H20N2/c1-4-9-16-10-13-11-17(12(2)3)15-8-6-5-7-14(13)15/h4-8,11-12,16H,1,9-10H2,2-3H3
InChIKeyJNWGMKWXUBDNIV-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.50
Rot. Bonds5

About N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine

N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine (PubChem CID 94074093) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine
PubChem CID94074093
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC NameN-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cn(C(C)C)c2ccccc12
InChIInChI=1S/C15H20N2/c1-4-9-16-10-13-11-17(12(2)3)15-8-6-5-7-14(13)15/h4-8,11-12,16H,1,9-10H2,2-3H3
InChIKeyJNWGMKWXUBDNIV-UHFFFAOYSA-N
XLogP3.50
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine (CID 94074093) is N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine is C=CCNCc1cn(C(C)C)c2ccccc12.
What is the InChIKey of N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is JNWGMKWXUBDNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-4-9-16-10-13-11-17(12(2)3)15-8-6-5-7-14(13)15/h4-8,11-12,16H,1,9-10H2,2-3H3.
What are the key properties of N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine?
N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine has a molecular weight of 228.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylindol-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 94074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).