2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine

C16H23N — CID 114099863

IUPAC2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine
SMILESCC(C)C(C)(C)CNCC#Cc1ccccc1
InChIInChI=1S/C16H23N/c1-14(2)16(3,4)13-17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,17H,12-13H2,1-4H3
InChIKeyPMBQKSBLOXACJG-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.31
Rot. Bonds4

About 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine

2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine (PubChem CID 114099863) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine.

Molecular Properties

Compound Name2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine
PubChem CID114099863
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine
SMILESCC(C)C(C)(C)CNCC#Cc1ccccc1
InChIInChI=1S/C16H23N/c1-14(2)16(3,4)13-17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,17H,12-13H2,1-4H3
InChIKeyPMBQKSBLOXACJG-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
1-N,1-N-dimethyl-2-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 82939226
N-phenyl-2-(2,2,3-trimethylbutylamino)acetamide
CID 114099870
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
4-methylpent-1-ynylbenzene
CID 12861410
N-(3-phenylprop-2-ynyl)pent-2-en-1-amine
CID 146019761
2-fluoro-N-(3-phenylprop-2-ynyl)aniline
CID 55060373
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-phenyl-N-[(1R)-1-pyridin-2-ylethyl]prop-2-yn-1-amine
CID 81401770
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
2,2-dimethyl-N-(3-phenylprop-2-ynyl)cyclopropan-1-amine
CID 62341051

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine?
The IUPAC name of 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine (CID 114099863) is 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine.
What is the SMILES notation for 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine?
The canonical SMILES for 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine is CC(C)C(C)(C)CNCC#Cc1ccccc1.
What is the InChIKey of 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine?
The InChIKey is PMBQKSBLOXACJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-14(2)16(3,4)13-17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,17H,12-13H2,1-4H3.
What are the key properties of 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine?
2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine has a molecular weight of 229.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine is sourced from PubChem (CID 114099863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).