N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine

C16H24BN — CID 134978670

IUPACN-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine
SMILESCCCC#CB(CCC)NC(C)c1ccccc1
InChIInChI=1S/C16H24BN/c1-4-6-10-14-17(13-5-2)18-15(3)16-11-8-7-9-12-16/h7-9,11-12,15,18H,4-6,13H2,1-3H3
InChIKeyPQRVTRYCATWUCV-UHFFFAOYSA-N
MW241.19 g/mol
LogP4.08
Rot. Bonds6

About N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine

N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine (PubChem CID 134978670) has the molecular formula C16H24BN and a molecular weight of 241.19 g/mol. Its IUPAC name is N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine
PubChem CID134978670
Molecular FormulaC16H24BN
Molecular Weight241.19 g/mol
Exact Mass241.20
IUPAC NameN-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine
SMILESCCCC#CB(CCC)NC(C)c1ccccc1
InChIInChI=1S/C16H24BN/c1-4-6-10-14-17(13-5-2)18-15(3)16-11-8-7-9-12-16/h7-9,11-12,15,18H,4-6,13H2,1-3H3
InChIKeyPQRVTRYCATWUCV-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pent-1-ynyl(1-phenylethoxy)silane
CID 175222836
1-bromohex-2-ynylbenzene
CID 164887667
N-(1-phenylethyl)-4-propylaniline
CID 43078217
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N-(1-phenylethyl)hexan-2-amine
CID 43755937
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765
pentan-2-ylbenzene
CID 17627
N-(1-phenylethyl)-N',N'-dipropylethane-1,2-diamine
CID 54806910
3-phenyl-N-(1-phenylethyl)hexan-1-amine
CID 139750954
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
ethane;[[(1R)-1-phenylethyl]amino]methanol
CID 157126803

Frequently Asked Questions

What is the IUPAC name of N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine?
The IUPAC name of N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine (CID 134978670) is N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine.
What is the SMILES notation for N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine?
The canonical SMILES for N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine is CCCC#CB(CCC)NC(C)c1ccccc1.
What is the InChIKey of N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine?
The InChIKey is PQRVTRYCATWUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN/c1-4-6-10-14-17(13-5-2)18-15(3)16-11-8-7-9-12-16/h7-9,11-12,15,18H,4-6,13H2,1-3H3.
What are the key properties of N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine?
N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine has a molecular weight of 241.19 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine is sourced from PubChem (CID 134978670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).