N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride

C34H31ClN4O2 — CID 90680011

IUPACN-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(OCCCCOc2ccccc2Nc2ccnc3ccccc23)c(Nc2ccnc3ccccc23)c1
InChIInChI=1S/C34H30N4O2.ClH/c1-3-13-27-25(11-1)29(19-21-35-27)37-31-15-5-7-17-33(31)39-23-9-10-24-40-34-18-8-6-16-32(34)38-30-20-22-36-28-14-4-2-12-26(28)30;/h1-8,11-22H,9-10,23-24H2,(H,35,37)(H,36,38);1H
InChIKeyARXKMKMQLYHVJN-UHFFFAOYSA-N
MW563.10 g/mol
LogP8.93
Rot. Bonds11

About N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride

N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride (PubChem CID 90680011) has the molecular formula C34H31ClN4O2 and a molecular weight of 563.10 g/mol. Its IUPAC name is N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride
PubChem CID90680011
Molecular FormulaC34H31ClN4O2
Molecular Weight563.10 g/mol
Exact Mass562.21
IUPAC NameN-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(OCCCCOc2ccccc2Nc2ccnc3ccccc23)c(Nc2ccnc3ccccc23)c1
InChIInChI=1S/C34H30N4O2.ClH/c1-3-13-27-25(11-1)29(19-21-35-27)37-31-15-5-7-17-33(31)39-23-9-10-24-40-34-18-8-6-16-32(34)38-30-20-22-36-28-14-4-2-12-26(28)30;/h1-8,11-22H,9-10,23-24H2,(H,35,37)(H,36,38);1H
InChIKeyARXKMKMQLYHVJN-UHFFFAOYSA-N
XLogP8.93
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride?
The IUPAC name of N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride (CID 90680011) is N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride is Cl.c1ccc(OCCCCOc2ccccc2Nc2ccnc3ccccc23)c(Nc2ccnc3ccccc23)c1.
What is the InChIKey of N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride?
The InChIKey is ARXKMKMQLYHVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2.ClH/c1-3-13-27-25(11-1)29(19-21-35-27)37-31-15-5-7-17-33(31)39-23-9-10-24-40-34-18-8-6-16-32(34)38-30-20-22-36-28-14-4-2-12-26(28)30;/h1-8,11-22H,9-10,23-24H2,(H,35,37)(H,36,38);1H.
What are the key properties of N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride?
N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride has a molecular weight of 563.10 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(quinolin-4-ylamino)phenoxy]butoxy]phenyl]quinolin-4-amine;hydrochloride is sourced from PubChem (CID 90680011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).