N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine

C19H22N2 — CID 107366878

IUPACN'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
SMILESNCCCN(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22N2/c20-14-8-16-21(17-19-11-5-2-6-12-19)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,8,14-17,20H2
InChIKeyZSGAWYVHSKSKEP-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.89
Rot. Bonds6

About N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine

N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine (PubChem CID 107366878) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
PubChem CID107366878
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC NameN'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
SMILESNCCCN(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22N2/c20-14-8-16-21(17-19-11-5-2-6-12-19)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,8,14-17,20H2
InChIKeyZSGAWYVHSKSKEP-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.89
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-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride
CID 132930640
N-benzyl-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 102502892
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine
CID 107367143
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol
CID 146163408
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236
N,N,N',N'-tetrabenzylhexa-2,4-diyne-1,6-diamine
CID 11155599
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
CID 107367959
N'-benzyl-N'-(2-ethoxyethyl)propane-1,3-diamine
CID 107367178
N'-benzyl-N'-(3-ethylsulfonylpropyl)propane-1,3-diamine
CID 107367797

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine (CID 107366878) is N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine is NCCCN(CC#Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine?
The InChIKey is ZSGAWYVHSKSKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c20-14-8-16-21(17-19-11-5-2-6-12-19)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,8,14-17,20H2.
What are the key properties of N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine?
N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine has a molecular weight of 278.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine is sourced from PubChem (CID 107366878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).