1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine

C26H26ClN3 — CID 157296534

IUPAC1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
SMILESCC(C)(NCc1ccc(-c2ccccc2)cc1)C(N)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H26ClN3/c1-26(2,25(28)23-14-15-29-24-16-21(27)12-13-22(23)24)30-17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-16,25,30H,17,28H2,1-2H3
InChIKeyBBKIUHDGCLKITA-UHFFFAOYSA-N
MW415.97 g/mol
LogP6.12
Rot. Bonds6

About 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine

1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine (PubChem CID 157296534) has the molecular formula C26H26ClN3 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
PubChem CID157296534
Molecular FormulaC26H26ClN3
Molecular Weight415.97 g/mol
Exact Mass415.18
IUPAC Name1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
SMILESCC(C)(NCc1ccc(-c2ccccc2)cc1)C(N)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H26ClN3/c1-26(2,25(28)23-14-15-29-24-16-21(27)12-13-22(23)24)30-17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-16,25,30H,17,28H2,1-2H3
InChIKeyBBKIUHDGCLKITA-UHFFFAOYSA-N
XLogP6.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine (CID 157296534) is 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine is CC(C)(NCc1ccc(-c2ccccc2)cc1)C(N)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine?
The InChIKey is BBKIUHDGCLKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3/c1-26(2,25(28)23-14-15-29-24-16-21(27)12-13-22(23)24)30-17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-16,25,30H,17,28H2,1-2H3.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine?
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine has a molecular weight of 415.97 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 157296534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).