N'-benzyl-N'-but-3-ynylpropane-1,3-diamine

C14H20N2 — CID 107367143

IUPACN'-benzyl-N'-but-3-ynylpropane-1,3-diamine
SMILESC#CCCN(CCCN)Cc1ccccc1
InChIInChI=1S/C14H20N2/c1-2-3-11-16(12-7-10-15)13-14-8-5-4-6-9-14/h1,4-6,8-9H,3,7,10-13,15H2
InChIKeyIRQJNBHSXJXLSR-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.86
Rot. Bonds7

About N'-benzyl-N'-but-3-ynylpropane-1,3-diamine

N'-benzyl-N'-but-3-ynylpropane-1,3-diamine (PubChem CID 107367143) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is N'-benzyl-N'-but-3-ynylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-but-3-ynylpropane-1,3-diamine
PubChem CID107367143
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC NameN'-benzyl-N'-but-3-ynylpropane-1,3-diamine
SMILESC#CCCN(CCCN)Cc1ccccc1
InChIInChI=1S/C14H20N2/c1-2-3-11-16(12-7-10-15)13-14-8-5-4-6-9-14/h1,4-6,8-9H,3,7,10-13,15H2
InChIKeyIRQJNBHSXJXLSR-UHFFFAOYSA-N
XLogP1.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
CID 141230822
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
CID 107366878
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
N'-benzyl-N'-(3-pyrrolidin-1-ylpropyl)propane-1,3-diamine
CID 107367822
N-benzyl-N-prop-2-enylpent-4-yn-1-amine
CID 102338233
N'-benzyl-N'-(3-ethylsulfonylpropyl)propane-1,3-diamine
CID 107367797
N'-benzyl-N'-(2-ethoxyethyl)propane-1,3-diamine
CID 107367178
5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
CID 107367959
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236
N'-benzyl-N'-[2-(trifluoromethoxy)ethyl]propane-1,3-diamine
CID 107367846
N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
CID 107366906

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-but-3-ynylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-but-3-ynylpropane-1,3-diamine (CID 107367143) is N'-benzyl-N'-but-3-ynylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-but-3-ynylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-but-3-ynylpropane-1,3-diamine is C#CCCN(CCCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-but-3-ynylpropane-1,3-diamine?
The InChIKey is IRQJNBHSXJXLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-3-11-16(12-7-10-15)13-14-8-5-4-6-9-14/h1,4-6,8-9H,3,7,10-13,15H2.
What are the key properties of N'-benzyl-N'-but-3-ynylpropane-1,3-diamine?
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine has a molecular weight of 216.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-but-3-ynylpropane-1,3-diamine is sourced from PubChem (CID 107367143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).