O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine

C37H33Cl2N3O3 — CID 22106653

IUPACO-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine
SMILESCC(CCCON)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C37H33Cl2N3O3/c1-37(19-6-20-45-40,27-13-17-35(31(38)21-27)43-23-29-15-11-25-7-2-4-9-33(25)41-29)28-14-18-36(32(39)22-28)44-24-30-16-12-26-8-3-5-10-34(26)42-30/h2-5,7-18,21-22H,6,19-20,23-24,40H2,1H3
InChIKeyLIBLDPWGWRCWKI-UHFFFAOYSA-N
MW638.60 g/mol
LogP9.22
Rot. Bonds12

About O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine

O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine (PubChem CID 22106653) has the molecular formula C37H33Cl2N3O3 and a molecular weight of 638.60 g/mol. Its IUPAC name is O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine.

Molecular Properties

Compound NameO-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine
PubChem CID22106653
Molecular FormulaC37H33Cl2N3O3
Molecular Weight638.60 g/mol
Exact Mass637.19
IUPAC NameO-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine
SMILESCC(CCCON)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C37H33Cl2N3O3/c1-37(19-6-20-45-40,27-13-17-35(31(38)21-27)43-23-29-15-11-25-7-2-4-9-33(25)41-29)28-14-18-36(32(39)22-28)44-24-30-16-12-26-8-3-5-10-34(26)42-30/h2-5,7-18,21-22H,6,19-20,23-24,40H2,1H3
InChIKeyLIBLDPWGWRCWKI-UHFFFAOYSA-N
XLogP9.22
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 61389098
4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-1-ol
CID 10769106
methyl 2-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087804
4-methyl-2-(quinolin-2-ylmethoxy)aniline
CID 28773260
3,5-dichloro-4-(quinolin-2-ylmethoxy)aniline
CID 43351628
2-[(2-bromo-4-methoxyphenoxy)methyl]quinoline
CID 104707445
sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
CID 23664501
2-(3-chloro-4-phenylmethoxyphenyl)propan-2-amine
CID 117441509
3-chloro-4-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 28774802
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
O-(2-quinolin-2-ylethyl)hydroxylamine
CID 119091598
tert-butyl-dimethyl-(quinolin-2-ylmethoxy)silane
CID 54324291

Frequently Asked Questions

What is the IUPAC name of O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine?
The IUPAC name of O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine (CID 22106653) is O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine.
What is the SMILES notation for O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine?
The canonical SMILES for O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine is CC(CCCON)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1.
What is the InChIKey of O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine?
The InChIKey is LIBLDPWGWRCWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O3/c1-37(19-6-20-45-40,27-13-17-35(31(38)21-27)43-23-29-15-11-25-7-2-4-9-33(25)41-29)28-14-18-36(32(39)22-28)44-24-30-16-12-26-8-3-5-10-34(26)42-30/h2-5,7-18,21-22H,6,19-20,23-24,40H2,1H3.
What are the key properties of O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine?
O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine has a molecular weight of 638.60 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentyl]hydroxylamine is sourced from PubChem (CID 22106653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).