N-benzyl-1-phenyltridec-12-en-1-yn-3-amine

C26H33N — CID 53388248

IUPACN-benzyl-1-phenyltridec-12-en-1-yn-3-amine
SMILESC=CCCCCCCCCC(C#Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H33N/c1-2-3-4-5-6-7-8-15-20-26(22-21-24-16-11-9-12-17-24)27-23-25-18-13-10-14-19-25/h2,9-14,16-19,26-27H,1,3-8,15,20,23H2
InChIKeyJWMCTHRQRPWRFR-UHFFFAOYSA-N
MW359.56 g/mol
LogP6.50
Rot. Bonds12

About N-benzyl-1-phenyltridec-12-en-1-yn-3-amine

N-benzyl-1-phenyltridec-12-en-1-yn-3-amine (PubChem CID 53388248) has the molecular formula C26H33N and a molecular weight of 359.56 g/mol. Its IUPAC name is N-benzyl-1-phenyltridec-12-en-1-yn-3-amine.

Molecular Properties

Compound NameN-benzyl-1-phenyltridec-12-en-1-yn-3-amine
PubChem CID53388248
Molecular FormulaC26H33N
Molecular Weight359.56 g/mol
Exact Mass359.26
IUPAC NameN-benzyl-1-phenyltridec-12-en-1-yn-3-amine
SMILESC=CCCCCCCCCC(C#Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H33N/c1-2-3-4-5-6-7-8-15-20-26(22-21-24-16-11-9-12-17-24)27-23-25-18-13-10-14-19-25/h2,9-14,16-19,26-27H,1,3-8,15,20,23H2
InChIKeyJWMCTHRQRPWRFR-UHFFFAOYSA-N
XLogP6.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 56.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyltetradec-13-en-1-yn-4-ol
CID 101070009
[(3R)-3-methoxyoct-7-en-1-ynyl]benzene
CID 135042542
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070944
methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070936
hept-6-enylbenzene
CID 15608161
[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
CID 135061979
10-hydroxy-12-phenyldodec-11-ynal
CID 15445350
triphenyl(undec-10-enyl)phosphanium
CID 3716115
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820
N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine
CID 101451121

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyltridec-12-en-1-yn-3-amine?
The IUPAC name of N-benzyl-1-phenyltridec-12-en-1-yn-3-amine (CID 53388248) is N-benzyl-1-phenyltridec-12-en-1-yn-3-amine.
What is the SMILES notation for N-benzyl-1-phenyltridec-12-en-1-yn-3-amine?
The canonical SMILES for N-benzyl-1-phenyltridec-12-en-1-yn-3-amine is C=CCCCCCCCCC(C#Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-phenyltridec-12-en-1-yn-3-amine?
The InChIKey is JWMCTHRQRPWRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N/c1-2-3-4-5-6-7-8-15-20-26(22-21-24-16-11-9-12-17-24)27-23-25-18-13-10-14-19-25/h2,9-14,16-19,26-27H,1,3-8,15,20,23H2.
What are the key properties of N-benzyl-1-phenyltridec-12-en-1-yn-3-amine?
N-benzyl-1-phenyltridec-12-en-1-yn-3-amine has a molecular weight of 359.56 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyltridec-12-en-1-yn-3-amine is sourced from PubChem (CID 53388248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).