(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine

C15H24BrN3 — CID 177375224

IUPAC(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine
SMILESCc1c(Br)cncc1NC[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H24BrN3/c1-11-14(16)9-18-10-15(11)19-8-13(17)7-12-5-3-2-4-6-12/h9-10,12-13,19H,2-8,17H2,1H3/t13-/m0/s1
InChIKeyFOZZLPLXHFNHET-ZDUSSCGKSA-N
MW326.28 g/mol
LogP3.86
Rot. Bonds5

About (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine

(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine (PubChem CID 177375224) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine
PubChem CID177375224
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine
SMILESCc1c(Br)cncc1NC[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H24BrN3/c1-11-14(16)9-18-10-15(11)19-8-13(17)7-12-5-3-2-4-6-12/h9-10,12-13,19H,2-8,17H2,1H3/t13-/m0/s1
InChIKeyFOZZLPLXHFNHET-ZDUSSCGKSA-N
XLogP3.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine (CID 177375224) is (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine is Cc1c(Br)cncc1NC[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine?
The InChIKey is FOZZLPLXHFNHET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-11-14(16)9-18-10-15(11)19-8-13(17)7-12-5-3-2-4-6-12/h9-10,12-13,19H,2-8,17H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine?
(2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine has a molecular weight of 326.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-bromo-4-methyl-3-pyridinyl)-3-cyclohexylpropane-1,2-diamine is sourced from PubChem (CID 177375224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).