N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine

C13H19N3 — CID 115201685

IUPACN'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1c[nH]c2ccccc12
InChIInChI=1S/C13H19N3/c1-14-8-4-5-9-15-13-10-16-12-7-3-2-6-11(12)13/h2-3,6-7,10,14-16H,4-5,8-9H2,1H3
InChIKeyLDZRAHPPYYLYSH-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.58
Rot. Bonds6

About N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine

N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine (PubChem CID 115201685) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine
PubChem CID115201685
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1c[nH]c2ccccc12
InChIInChI=1S/C13H19N3/c1-14-8-4-5-9-15-13-10-16-12-7-3-2-6-11(12)13/h2-3,6-7,10,14-16H,4-5,8-9H2,1H3
InChIKeyLDZRAHPPYYLYSH-UHFFFAOYSA-N
XLogP2.58
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.58
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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Related Compounds

N'-(1H-indol-3-yl)-N-methylethane-1,2-diamine
CID 115195726
N-ethyl-1H-indol-3-amine
CID 22497863
1-N-(1H-indol-3-yl)-3-methylbutane-1,3-diamine
CID 115200367
N-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 115206245
1-N-(1H-indol-3-yl)butane-1,3-diamine
CID 115199018
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-1H-indol-3-amine
CID 115244510
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N'-(1H-indol-3-yl)methanediamine
CID 115225408
N-prop-2-ynyl-1H-indol-3-amine
CID 57486159
N-(2-methylbutyl)-1H-indol-3-amine
CID 175206983
N'-(1H-indol-3-yl)-2-propan-2-ylpropane-1,3-diamine
CID 115252326
N-methyl-1H-indol-3-amine;oxalic acid
CID 69068496

Frequently Asked Questions

What is the IUPAC name of N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine?
The IUPAC name of N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine (CID 115201685) is N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine is CNCCCCNc1c[nH]c2ccccc12.
What is the InChIKey of N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine?
The InChIKey is LDZRAHPPYYLYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-14-8-4-5-9-15-13-10-16-12-7-3-2-6-11(12)13/h2-3,6-7,10,14-16H,4-5,8-9H2,1H3.
What are the key properties of N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine?
N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine has a molecular weight of 217.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-indol-3-yl)-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115201685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).