N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine

C14H21N3 — CID 59646690

IUPACN'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine
SMILESCC(C)c1cc2c(CNCCN)cccc2[nH]1
InChIInChI=1S/C14H21N3/c1-10(2)14-8-12-11(9-16-7-6-15)4-3-5-13(12)17-14/h3-5,8,10,16-17H,6-7,9,15H2,1-2H3
InChIKeyTWQRURQBVIMVBX-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.34
Rot. Bonds5

About N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine

N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 59646690) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine
PubChem CID59646690
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC NameN'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine
SMILESCC(C)c1cc2c(CNCCN)cccc2[nH]1
InChIInChI=1S/C14H21N3/c1-10(2)14-8-12-11(9-16-7-6-15)4-3-5-13(12)17-14/h3-5,8,10,16-17H,6-7,9,15H2,1-2H3
InChIKeyTWQRURQBVIMVBX-UHFFFAOYSA-N
XLogP2.34
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
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-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine (CID 59646690) is N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine is CC(C)c1cc2c(CNCCN)cccc2[nH]1.
What is the InChIKey of N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is TWQRURQBVIMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-10(2)14-8-12-11(9-16-7-6-15)4-3-5-13(12)17-14/h3-5,8,10,16-17H,6-7,9,15H2,1-2H3.
What are the key properties of N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine?
N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 231.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-propan-2-yl-1H-indol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 59646690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).