N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine

C11H17N3 — CID 90712845

IUPACN'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine
SMILESNCCNCC1C=NC2C=CC=CC12
InChIInChI=1S/C11H17N3/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8-11,13H,5-7,12H2
InChIKeyVTHRVNPTLGJYGI-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.35
Rot. Bonds4

About N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine

N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine (PubChem CID 90712845) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine
PubChem CID90712845
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC NameN'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine
SMILESNCCNCC1C=NC2C=CC=CC12
InChIInChI=1S/C11H17N3/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8-11,13H,5-7,12H2
InChIKeyVTHRVNPTLGJYGI-UHFFFAOYSA-N
XLogP0.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 22340385
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
4b,8a,9,9a-tetrahydro-4aH-pyrido[3,4-b]indole
CID 69807343
1-(3a,7a-dihydro-3H-indol-3-yl)propan-2-amine
CID 89084552
3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
CID 90746808
2-methyl-3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
CID 90849792
1,2,3,5a,5b,9a-Hexahydroazepino[3,4-b]indole
CID 91257589
2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole
CID 91372664
1-(3a,7a-dihydro-3H-indol-3-yl)-N-methylmethanamine
CID 91550208
3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
CID 123941295
3-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridine
CID 154934284

Frequently Asked Questions

What is the IUPAC name of N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine (CID 90712845) is N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine is NCCNCC1C=NC2C=CC=CC12.
What is the InChIKey of N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is VTHRVNPTLGJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8-11,13H,5-7,12H2.
What are the key properties of N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine?
N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 191.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 90712845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).