trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

C16H20ClN3 — CID 69439548

IUPACtrans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCc1cc(N[C@H]2CCC[C@H](N)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3/c1-10-7-16(19-13-4-2-3-12(18)9-13)20-15-6-5-11(17)8-14(10)15/h5-8,12-13H,2-4,9,18H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyOBKUUYWYLSGQSL-STQMWFEESA-N
MW289.81 g/mol
LogP3.88
Rot. Bonds2

About trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (PubChem CID 69439548) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
PubChem CID69439548
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Nametrans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCc1cc(N[C@H]2CCC[C@H](N)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3/c1-10-7-16(19-13-4-2-3-12(18)9-13)20-15-6-5-11(17)8-14(10)15/h5-8,12-13H,2-4,9,18H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyOBKUUYWYLSGQSL-STQMWFEESA-N
XLogP3.88
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (CID 69439548) is trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is Cc1cc(N[C@H]2CCC[C@H](N)C2)nc2ccc(Cl)cc12.
What is the InChIKey of trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The InChIKey is OBKUUYWYLSGQSL-STQMWFEESA-N. The full InChI is InChI=1S/C16H20ClN3/c1-10-7-16(19-13-4-2-3-12(18)9-13)20-15-6-5-11(17)8-14(10)15/h5-8,12-13H,2-4,9,18H2,1H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine has a molecular weight of 289.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(6-chloro-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 69439548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).