2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine

C18H26Br2N4O — CID 157340973

IUPAC2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine
SMILESCC(C)N.CC(C)NCc1ccnc(Br)c1.O=Cc1ccnc(Br)c1
InChIInChI=1S/C9H13BrN2.C6H4BrNO.C3H9N/c1-7(2)12-6-8-3-4-11-9(10)5-8;7-6-3-5(4-9)1-2-8-6;1-3(2)4/h3-5,7,12H,6H2,1-2H3;1-4H;3H,4H2,1-2H3
InChIKeyBGJSQPDVYMTWIU-UHFFFAOYSA-N
MW474.24 g/mol
LogP4.35
Rot. Bonds4

About 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine

2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine (PubChem CID 157340973) has the molecular formula C18H26Br2N4O and a molecular weight of 474.24 g/mol. Its IUPAC name is 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine.

Molecular Properties

Compound Name2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine
PubChem CID157340973
Molecular FormulaC18H26Br2N4O
Molecular Weight474.24 g/mol
Exact Mass472.05
IUPAC Name2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine
SMILESCC(C)N.CC(C)NCc1ccnc(Br)c1.O=Cc1ccnc(Br)c1
InChIInChI=1S/C9H13BrN2.C6H4BrNO.C3H9N/c1-7(2)12-6-8-3-4-11-9(10)5-8;7-6-3-5(4-9)1-2-8-6;1-3(2)4/h3-5,7,12H,6H2,1-2H3;1-4H;3H,4H2,1-2H3
InChIKeyBGJSQPDVYMTWIU-UHFFFAOYSA-N
XLogP4.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.24
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine
CID 129408237
2-(2-bromo-4-pyridinyl)acetaldehyde;hydrobromide
CID 87343440
2-bromo-4-(2,2-dimethylpropyl)pyridine
CID 89410737
N-[[2-(4-bromopyrazol-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 62287555
2-(1-aminopropyl)pyridine-4-carbaldehyde
CID 123521496
N-[(2-methyl-4-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106752860
2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-methylpropanamide
CID 77144543
2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-propan-2-ylpropanamide
CID 77144544
N-(quinoxalin-6-ylmethyl)propan-2-amine
CID 62848682
N-[(2-pentoxy-4-pyridinyl)methyl]propan-2-amine
CID 55058687
N-(cyclobutylmethyl)-N-ethyl-4-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 107401875
N-[(2-methyl-4-pyridinyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106752892

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine?
The IUPAC name of 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine (CID 157340973) is 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine.
What is the SMILES notation for 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine?
The canonical SMILES for 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine is CC(C)N.CC(C)NCc1ccnc(Br)c1.O=Cc1ccnc(Br)c1.
What is the InChIKey of 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine?
The InChIKey is BGJSQPDVYMTWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2.C6H4BrNO.C3H9N/c1-7(2)12-6-8-3-4-11-9(10)5-8;7-6-3-5(4-9)1-2-8-6;1-3(2)4/h3-5,7,12H,6H2,1-2H3;1-4H;3H,4H2,1-2H3.
What are the key properties of 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine?
2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine has a molecular weight of 474.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-4-carbaldehyde;N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;propan-2-amine is sourced from PubChem (CID 157340973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).