4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride

C23H30ClN3O2 — CID 67836104

IUPAC4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride
SMILESCc1cc(Nc2ccc(OCC3CCCCC3)cc2)c2cccc(N)c2n1.Cl.O
InChIInChI=1S/C23H27N3O.ClH.H2O/c1-16-14-22(20-8-5-9-21(24)23(20)25-16)26-18-10-12-19(13-11-18)27-15-17-6-3-2-4-7-17;;/h5,8-14,17H,2-4,6-7,15,24H2,1H3,(H,25,26);1H;1H2
InChIKeyNTUNNPQOCRQYNZ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.43
Rot. Bonds5

About 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride

4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride (PubChem CID 67836104) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride.

Molecular Properties

Compound Name4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride
PubChem CID67836104
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride
SMILESCc1cc(Nc2ccc(OCC3CCCCC3)cc2)c2cccc(N)c2n1.Cl.O
InChIInChI=1S/C23H27N3O.ClH.H2O/c1-16-14-22(20-8-5-9-21(24)23(20)25-16)26-18-10-12-19(13-11-18)27-15-17-6-3-2-4-7-17;;/h5,8-14,17H,2-4,6-7,15,24H2,1H3,(H,25,26);1H;1H2
InChIKeyNTUNNPQOCRQYNZ-UHFFFAOYSA-N
XLogP5.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride?
The IUPAC name of 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride (CID 67836104) is 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride.
What is the SMILES notation for 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride?
The canonical SMILES for 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride is Cc1cc(Nc2ccc(OCC3CCCCC3)cc2)c2cccc(N)c2n1.Cl.O.
What is the InChIKey of 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride?
The InChIKey is NTUNNPQOCRQYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH.H2O/c1-16-14-22(20-8-5-9-21(24)23(20)25-16)26-18-10-12-19(13-11-18)27-15-17-6-3-2-4-7-17;;/h5,8-14,17H,2-4,6-7,15,24H2,1H3,(H,25,26);1H;1H2.
What are the key properties of 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride?
4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(cyclohexylmethoxy)phenyl]-2-methylquinoline-4,8-diamine;hydrate;hydrochloride is sourced from PubChem (CID 67836104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).