(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine

C23H28N2 — CID 155934628

IUPAC(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine
SMILESCN(CC#C[C@H](C1CC1)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2/c1-24(18-20-10-5-3-6-11-20)17-9-14-23(22-15-16-22)25(2)19-21-12-7-4-8-13-21/h3-8,10-13,22-23H,15-19H2,1-2H3/t23-/m1/s1
InChIKeyBUSNUURIBHVBRO-HSZRJFAPSA-N
MW332.49 g/mol
LogP4.03
Rot. Bonds7

About (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine

(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine (PubChem CID 155934628) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine.

Molecular Properties

Compound Name(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine
PubChem CID155934628
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine
SMILESCN(CC#C[C@H](C1CC1)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2/c1-24(18-20-10-5-3-6-11-20)17-9-14-23(22-15-16-22)25(2)19-21-12-7-4-8-13-21/h3-8,10-13,22-23H,15-19H2,1-2H3/t23-/m1/s1
InChIKeyBUSNUURIBHVBRO-HSZRJFAPSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.03
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-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine
CID 155934629
N-benzyl-N-methyl-4-pyrrolidin-1-ylbut-2-yn-1-amine
CID 54276593
N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
4-[benzyl(methyl)amino]-1,1-diphenylbut-2-yn-1-ol;hydrochloride
CID 52997639
N,4-dimethyl-N-[(4-propan-2-ylphenyl)methyl]pent-2-yn-1-amine
CID 171598906
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865
N-[2-[benzyl(methyl)amino]-2-cyclopropylethyl]but-2-ynamide
CID 146083738
N-benzyl-N-methylbutan-2-amine
CID 15496809
1-cyclopropyl-2-[methyl(2-phenylethyl)amino]ethanol
CID 65486700
N'-benzyl-1-cyclopropyl-N'-propan-2-ylethane-1,2-diamine
CID 130758158
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine?
The IUPAC name of (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine (CID 155934628) is (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine.
What is the SMILES notation for (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine?
The canonical SMILES for (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine is CN(CC#C[C@H](C1CC1)N(C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine?
The InChIKey is BUSNUURIBHVBRO-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2/c1-24(18-20-10-5-3-6-11-20)17-9-14-23(22-15-16-22)25(2)19-21-12-7-4-8-13-21/h3-8,10-13,22-23H,15-19H2,1-2H3/t23-/m1/s1.
What are the key properties of (1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine?
(1S)-N,N'-dibenzyl-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine has a molecular weight of 332.49 g/mol, XLogP of 4.03, 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-1-cyclopropyl-N,N'-dimethylbut-2-yne-1,4-diamine is sourced from PubChem (CID 155934628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).