(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine

C14H20N2 — CID 126422000

IUPAC(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine
SMILESCCCC[C@H](N)CC1=CN=C2C=CC=C[C@H]12
InChIInChI=1S/C14H20N2/c1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14/h4-5,7-8,10,12-13H,2-3,6,9,15H2,1H3/t12-,13+/m0/s1
InChIKeyKYHJRZNGZVIPRH-QWHCGFSZSA-N
MW216.33 g/mol
LogP2.97
Rot. Bonds5

About (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine

(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine (PubChem CID 126422000) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine
PubChem CID126422000
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine
SMILESCCCC[C@H](N)CC1=CN=C2C=CC=C[C@H]12
InChIInChI=1S/C14H20N2/c1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14/h4-5,7-8,10,12-13H,2-3,6,9,15H2,1H3/t12-,13+/m0/s1
InChIKeyKYHJRZNGZVIPRH-QWHCGFSZSA-N
XLogP2.97
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine?
The IUPAC name of (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine (CID 126422000) is (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine.
What is the SMILES notation for (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine?
The canonical SMILES for (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine is CCCC[C@H](N)CC1=CN=C2C=CC=C[C@H]12.
What is the InChIKey of (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine?
The InChIKey is KYHJRZNGZVIPRH-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-3-6-12(15)9-11-10-16-14-8-5-4-7-13(11)14/h4-5,7-8,10,12-13H,2-3,6,9,15H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine?
(2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine has a molecular weight of 216.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR)-3aH-indol-3-yl]hexan-2-amine is sourced from PubChem (CID 126422000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).