2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene

C16H27N — CID 143509882

IUPAC2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
SMILESCC.CC#Cc1ccccc1.CC(C)(C)CN
InChIInChI=1S/C9H8.C5H13N.C2H6/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4-6;1-2/h3-5,7-8H,1H3;4,6H2,1-3H3;1-2H3
InChIKeyXPKPRXYRWSICPJ-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.08
Rot. Bonds

About 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene

2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene (PubChem CID 143509882) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene.

Molecular Properties

Compound Name2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
PubChem CID143509882
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
SMILESCC.CC#Cc1ccccc1.CC(C)(C)CN
InChIInChI=1S/C9H8.C5H13N.C2H6/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4-6;1-2/h3-5,7-8H,1H3;4,6H2,1-3H3;1-2H3
InChIKeyXPKPRXYRWSICPJ-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Phenylprop-2-yn-1-amine hydrochloride
CID 11957674
Etifelmine
CID 68840
3-Buten-2-amine, 4-phenyl-
CID 6442398
N,N-Diethyl-3-phenyl-2-propyn-1-amine
CID 123402
3-Phenylpropargylamine
CID 1681
6-Phenylhexa-2,3-dien-1-amine
CID 86252845
Diethyl-(3-phenyl-prop-2-ynyl)-prop-2-ynyl-ammonium
CID 16682354
Cinnamylamine hydrochloride, (E)-
CID 6444486
Cinnamylamine
CID 6008559
3-phenyl-N,N-dipropylprop-2-yn-1-amine
CID 1548141
4-Phenyl-2,3-butadien-1-amine
CID 16005219
N,N-dimethyl-3-phenylprop-2-yn-1-amine
CID 207419

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene?
The IUPAC name of 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene (CID 143509882) is 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene.
What is the SMILES notation for 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene?
The canonical SMILES for 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene is CC.CC#Cc1ccccc1.CC(C)(C)CN.
What is the InChIKey of 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene?
The InChIKey is XPKPRXYRWSICPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C5H13N.C2H6/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4-6;1-2/h3-5,7-8H,1H3;4,6H2,1-3H3;1-2H3.
What are the key properties of 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene?
2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene has a molecular weight of 233.40 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene is sourced from PubChem (CID 143509882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).