(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine

C16H22ClN3 — CID 125445719

IUPAC(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)[C@@H](CNc1ccc2cccc(Cl)c2n1)N(C)C
InChIInChI=1S/C16H22ClN3/c1-11(2)14(20(3)4)10-18-15-9-8-12-6-5-7-13(17)16(12)19-15/h5-9,11,14H,10H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyFEROKSNVLIHMSU-CQSZACIVSA-N
MW291.83 g/mol
LogP3.89
Rot. Bonds5

About (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine

(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 125445719) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID125445719
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)[C@@H](CNc1ccc2cccc(Cl)c2n1)N(C)C
InChIInChI=1S/C16H22ClN3/c1-11(2)14(20(3)4)10-18-15-9-8-12-6-5-7-13(17)16(12)19-15/h5-9,11,14H,10H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyFEROKSNVLIHMSU-CQSZACIVSA-N
XLogP3.89
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 125445719) is (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is CC(C)[C@@H](CNc1ccc2cccc(Cl)c2n1)N(C)C.
What is the InChIKey of (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is FEROKSNVLIHMSU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11(2)14(20(3)4)10-18-15-9-8-12-6-5-7-13(17)16(12)19-15/h5-9,11,14H,10H2,1-4H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
(2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 291.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(8-chloroquinolin-2-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 125445719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).