N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine

C15H22N2 — CID 141230822

IUPACN'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
SMILESC#CCCN(CCCN)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2/c1-3-4-11-17(12-5-10-16)13-15-8-6-14(2)7-9-15/h1,6-9H,4-5,10-13,16H2,2H3
InChIKeyYYTAHELTFDVYGZ-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.17
Rot. Bonds7

About N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine

N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine (PubChem CID 141230822) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
PubChem CID141230822
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC NameN'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
SMILESC#CCCN(CCCN)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2/c1-3-4-11-17(12-5-10-16)13-15-8-6-14(2)7-9-15/h1,6-9H,4-5,10-13,16H2,2H3
InChIKeyYYTAHELTFDVYGZ-UHFFFAOYSA-N
XLogP2.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.17
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'-but-3-ynylpropane-1,3-diamine
CID 107367143
N'-(furan-2-ylmethyl)-N'-[(4-methylphenyl)methyl]butane-1,4-diamine
CID 83969290
3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
CID 158853828
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N'-methyl-N'-[methyl-[(4-methylphenyl)methyl]sulfamoyl]propane-1,3-diamine
CID 61456100
N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 55170937
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid
CID 10739040
4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
CID 23934196
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
N'-(2-methoxyethyl)-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 63287766

Frequently Asked Questions

What is the IUPAC name of N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine (CID 141230822) is N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine is C#CCCN(CCCN)Cc1ccc(C)cc1.
What is the InChIKey of N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The InChIKey is YYTAHELTFDVYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-4-11-17(12-5-10-16)13-15-8-6-14(2)7-9-15/h1,6-9H,4-5,10-13,16H2,2H3.
What are the key properties of N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine has a molecular weight of 230.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 141230822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).