3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine

C16H25N — CID 106180560

IUPAC3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25N/c1-13(2)9-10-17-12-16-7-5-15(6-8-16)11-14(3)4/h5-9,14,17H,10-12H2,1-4H3
InChIKeySDAFISQHLFTNFS-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.94
Rot. Bonds6

About 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine

3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine (PubChem CID 106180560) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
PubChem CID106180560
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25N/c1-13(2)9-10-17-12-16-7-5-15(6-8-16)11-14(3)4/h5-9,14,17H,10-12H2,1-4H3
InChIKeySDAFISQHLFTNFS-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.94
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

2-(3-methylbut-2-enylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106188249
1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
4-[[[4-(2-methylpropyl)phenyl]methylamino]methyl]phenol
CID 115688990
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-[(3,5-dimethylphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527856
2,2-difluoro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115406032
2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115214797
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine (CID 106180560) is 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine is CC(C)=CCNCc1ccc(CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine?
The InChIKey is SDAFISQHLFTNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-13(2)9-10-17-12-16-7-5-15(6-8-16)11-14(3)4/h5-9,14,17H,10-12H2,1-4H3.
What are the key properties of 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine?
3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine has a molecular weight of 231.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine is sourced from PubChem (CID 106180560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).