3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine

C16H20BrN3 — CID 106949079

IUPAC3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine
SMILESCCCN(CC1CC1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3/c1-2-7-20(10-11-3-4-11)15-6-5-14(18)13-8-12(17)9-19-16(13)15/h5-6,8-9,11H,2-4,7,10,18H2,1H3
InChIKeyYQQMWHBVSVTQLT-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.21
Rot. Bonds5

About 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine

3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine (PubChem CID 106949079) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine
PubChem CID106949079
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine
SMILESCCCN(CC1CC1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3/c1-2-7-20(10-11-3-4-11)15-6-5-14(18)13-8-12(17)9-19-16(13)15/h5-6,8-9,11H,2-4,7,10,18H2,1H3
InChIKeyYQQMWHBVSVTQLT-UHFFFAOYSA-N
XLogP4.21
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine (CID 106949079) is 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine is CCCN(CC1CC1)c1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine?
The InChIKey is YQQMWHBVSVTQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-2-7-20(10-11-3-4-11)15-6-5-14(18)13-8-12(17)9-19-16(13)15/h5-6,8-9,11H,2-4,7,10,18H2,1H3.
What are the key properties of 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine?
3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine has a molecular weight of 334.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine is sourced from PubChem (CID 106949079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).