2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol

C18H26ClN3O — CID 171394724

IUPAC2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])N(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m0/s1/i11D2,12D2
InChIKeyXXSMGPRMXLTPCZ-YEWRKWPYSA-N
MW339.90 g/mol
LogP3.78
Rot. Bonds9

About 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol

2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol (PubChem CID 171394724) has the molecular formula C18H26ClN3O and a molecular weight of 339.90 g/mol. Its IUPAC name is 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol.

Molecular Properties

Compound Name2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
PubChem CID171394724
Molecular FormulaC18H26ClN3O
Molecular Weight339.90 g/mol
Exact Mass339.20
IUPAC Name2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])N(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m0/s1/i11D2,12D2
InChIKeyXXSMGPRMXLTPCZ-YEWRKWPYSA-N
XLogP3.78
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol with MolForge

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Related Compounds

2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
CID 134081808
CID 134081808
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
CID 146188349
1-N,1-N-diethyl-4-N-(7-ethylquinolin-4-yl)pentane-1,4-diamine
CID 170239569
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
CID 129361750

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol?
The IUPAC name of 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol (CID 171394724) is 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol.
What is the SMILES notation for 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol?
The canonical SMILES for 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol is [2H]C([2H])(O)C([2H])([2H])N(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol?
The InChIKey is XXSMGPRMXLTPCZ-YEWRKWPYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m0/s1/i11D2,12D2.
What are the key properties of 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol?
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol has a molecular weight of 339.90 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol is sourced from PubChem (CID 171394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).