trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide

C29H38BrN5 — CID 69088000

About trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide

trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide (PubChem CID 69088000) has the molecular formula C29H38BrN5 and a molecular weight of 536.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide
• PubChem CID: 69088000
• Molecular Formula: C29H38BrN5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide
• SMILES: Br.N[C@H]1CCCC[C@@H]1N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
• InChI: InChI=1S/C29H37N5.BrH/c30-26-10-1-2-11-27(26)34(28-12-5-7-24-8-6-18-33-29(24)28)21-23-15-13-22(14-16-23)19-31-20-25-9-3-4-17-32-25;/h3-4,6,8-9,13-18,26-28,31H,1-2,5,7,10-12,19-21,30H2;1H/t26-,27-,28?;/m0./s1
• InChIKey: QAXRPUHLHMYMNB-ZPPVTJTCSA-N
• XLogP: 5.49
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide?

The IUPAC name of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide (CID 69088000) is trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide.

What is the SMILES notation for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide?

The canonical SMILES for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide is Br.N[C@H]1CCCC[C@@H]1N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21.

What is the InChIKey of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide?

The InChIKey is QAXRPUHLHMYMNB-ZPPVTJTCSA-N. The full InChI is InChI=1S/C29H37N5.BrH/c30-26-10-1-2-11-27(26)34(28-12-5-7-24-8-6-18-33-29(24)28)21-23-15-13-22(14-16-23)19-31-20-25-9-3-4-17-32-25;/h3-4,6,8-9,13-18,26-28,31H,1-2,5,7,10-12,19-21,30H2;1H/t26-,27-,28?;/m0./s1.

What are the key properties of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide?

trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide has a molecular weight of 536.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine;hydrobromide is sourced from PubChem (CID 69088000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).