(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine

C26H28N2 — CID 155934629

IUPAC(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine
SMILESCN(CC#C[C@H](c1ccccc1)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H28N2/c1-27(21-23-13-6-3-7-14-23)20-12-19-26(25-17-10-5-11-18-25)28(2)22-24-15-8-4-9-16-24/h3-11,13-18,26H,20-22H2,1-2H3/t26-/m1/s1
InChIKeyGWNIRSWYPPAOIW-AREMUKBSSA-N
MW368.52 g/mol
LogP5.00
Rot. Bonds7

About (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine

(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine (PubChem CID 155934629) has the molecular formula C26H28N2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine.

Molecular Properties

Compound Name(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine
PubChem CID155934629
Molecular FormulaC26H28N2
Molecular Weight368.52 g/mol
Exact Mass368.23
IUPAC Name(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine
SMILESCN(CC#C[C@H](c1ccccc1)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H28N2/c1-27(21-23-13-6-3-7-14-23)20-12-19-26(25-17-10-5-11-18-25)28(2)22-24-15-8-4-9-16-24/h3-11,13-18,26H,20-22H2,1-2H3/t26-/m1/s1
InChIKeyGWNIRSWYPPAOIW-AREMUKBSSA-N
XLogP5.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine
CID 155934628
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
N,4-dimethyl-N-[(4-propan-2-ylphenyl)methyl]pent-2-yn-1-amine
CID 171598906
2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 84757296
N'-benzyl-N'-methyl-1-phenylmethanediamine
CID 118464289
N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
2-[benzyl(methyl)amino]-1-phenylethanol;2-[benzyl(methyl)amino]-2-phenylethanol
CID 110192818
N-benzyl-N-methyl-4-pyrrolidin-1-ylbut-2-yn-1-amine
CID 54276593
4-[benzyl(methyl)amino]-1,1-diphenylbut-2-yn-1-ol;hydrochloride
CID 52997639
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine?
The IUPAC name of (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine (CID 155934629) is (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine.
What is the SMILES notation for (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine?
The canonical SMILES for (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine is CN(CC#C[C@H](c1ccccc1)N(C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine?
The InChIKey is GWNIRSWYPPAOIW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N2/c1-27(21-23-13-6-3-7-14-23)20-12-19-26(25-17-10-5-11-18-25)28(2)22-24-15-8-4-9-16-24/h3-11,13-18,26H,20-22H2,1-2H3/t26-/m1/s1.
What are the key properties of (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine?
(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine has a molecular weight of 368.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine is sourced from PubChem (CID 155934629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).