N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine

C28H31N — CID 102105141

IUPACN,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine
SMILESCCC(CC)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31N/c1-3-27(4-2)28(21-20-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h5-19,27-28H,3-4,22-23H2,1-2H3
InChIKeyPBQJJAIHOQBFKK-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.55
Rot. Bonds8

About N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine

N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine (PubChem CID 102105141) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine
PubChem CID102105141
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC NameN,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine
SMILESCCC(CC)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31N/c1-3-27(4-2)28(21-20-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h5-19,27-28H,3-4,22-23H2,1-2H3
InChIKeyPBQJJAIHOQBFKK-UHFFFAOYSA-N
XLogP6.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558
N,N-diethyl-1,4-diphenylbut-3-yn-2-amine
CID 23239570
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
CID 15527138
N-benzyl-1,3-diphenyl-N-prop-2-enylprop-2-yn-1-amine
CID 135025577
N-benzyl-N-(1-phenylhept-1-yn-3-yl)hydroxylamine
CID 101462784
N-benzyl-N-(4,4-dimethyl-1-phenylpent-1-yn-3-yl)hydroxylamine
CID 102461679
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
(3R)-N,N-dibenzyl-4-methyl-1-trimethylsilylpent-1-yn-3-amine
CID 102502700
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
CID 66573566

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine?
The IUPAC name of N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine (CID 102105141) is N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine.
What is the SMILES notation for N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine?
The canonical SMILES for N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine is CCC(CC)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine?
The InChIKey is PBQJJAIHOQBFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-3-27(4-2)28(21-20-24-14-8-5-9-15-24)29(22-25-16-10-6-11-17-25)23-26-18-12-7-13-19-26/h5-19,27-28H,3-4,22-23H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine?
N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine has a molecular weight of 381.56 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine is sourced from PubChem (CID 102105141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).