N-benzyl-3-methylbut-2-en-1-amine;hydrobromide

C12H18BrN — CID 173401181

IUPACN-benzyl-3-methylbut-2-en-1-amine;hydrobromide
SMILESBr.CC(C)=CCNCc1ccccc1
InChIInChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H
InChIKeyZDIGLDRRTYHURE-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.32
Rot. Bonds4

About N-benzyl-3-methylbut-2-en-1-amine;hydrobromide

N-benzyl-3-methylbut-2-en-1-amine;hydrobromide (PubChem CID 173401181) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-benzyl-3-methylbut-2-en-1-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-3-methylbut-2-en-1-amine;hydrobromide
PubChem CID173401181
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-benzyl-3-methylbut-2-en-1-amine;hydrobromide
SMILESBr.CC(C)=CCNCc1ccccc1
InChIInChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H
InChIKeyZDIGLDRRTYHURE-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
CID 106180560
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid
CID 106188818
N-[(3,5-dimethylphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527856
N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527853
2-(benzylamino)acetaldehyde
CID 2769654
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 106547122
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
N'-benzyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 131135869
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
CID 103527857
N-benzylethanamine;tris(yttrium)
CID 158198357

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methylbut-2-en-1-amine;hydrobromide?
The IUPAC name of N-benzyl-3-methylbut-2-en-1-amine;hydrobromide (CID 173401181) is N-benzyl-3-methylbut-2-en-1-amine;hydrobromide.
What is the SMILES notation for N-benzyl-3-methylbut-2-en-1-amine;hydrobromide?
The canonical SMILES for N-benzyl-3-methylbut-2-en-1-amine;hydrobromide is Br.CC(C)=CCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-methylbut-2-en-1-amine;hydrobromide?
The InChIKey is ZDIGLDRRTYHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H.
What are the key properties of N-benzyl-3-methylbut-2-en-1-amine;hydrobromide?
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide has a molecular weight of 256.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methylbut-2-en-1-amine;hydrobromide is sourced from PubChem (CID 173401181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).