(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol

C14H23N3O — CID 79254010

IUPAC(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc2c(cc1CN)CCC2
InChIInChI=1S/C14H23N3O/c1-9(2)13(8-18)17-14-11(7-15)6-10-4-3-5-12(10)16-14/h6,9,13,18H,3-5,7-8,15H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyDYXQTFFGWMNJML-CYBMUJFWSA-N
MW249.36 g/mol
LogP1.46
Rot. Bonds5

About (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol

(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 79254010) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID79254010
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc2c(cc1CN)CCC2
InChIInChI=1S/C14H23N3O/c1-9(2)13(8-18)17-14-11(7-15)6-10-4-3-5-12(10)16-14/h6,9,13,18H,3-5,7-8,15H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyDYXQTFFGWMNJML-CYBMUJFWSA-N
XLogP1.46
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol (CID 79254010) is (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1nc2c(cc1CN)CCC2.
What is the InChIKey of (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is DYXQTFFGWMNJML-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23N3O/c1-9(2)13(8-18)17-14-11(7-15)6-10-4-3-5-12(10)16-14/h6,9,13,18H,3-5,7-8,15H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 249.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).