but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene

C40H84N4 — CID 157061840

IUPACbut-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene
SMILESC.C#CCCN.CC.CC.CC.CC.CC.CC.CCN.CCN.Cc1ccc(C#CCCN)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C11H13N.C8H10.C4H7N.2C2H7N.6C2H6.CH4/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-7-3-5-8(2)6-4-7;1-2-3-4-5;2*1-2-3;6*1-2;/h5-8H,3,9,12H2,1H3;3-6H,1-2H3;1H,3-5H2;2*2-3H2,1H3;6*1-2H3;1H4
InChIKeyABKNPPWVJSZTID-UHFFFAOYSA-N
MW621.14 g/mol
LogP10.69
Rot. Bonds2

About but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene

but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene (PubChem CID 157061840) has the molecular formula C40H84N4 and a molecular weight of 621.14 g/mol. Its IUPAC name is but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene.

Molecular Properties

Compound Namebut-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene
PubChem CID157061840
Molecular FormulaC40H84N4
Molecular Weight621.14 g/mol
Exact Mass620.67
IUPAC Namebut-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene
SMILESC.C#CCCN.CC.CC.CC.CC.CC.CC.CCN.CCN.Cc1ccc(C#CCCN)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C11H13N.C8H10.C4H7N.2C2H7N.6C2H6.CH4/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-7-3-5-8(2)6-4-7;1-2-3-4-5;2*1-2-3;6*1-2;/h5-8H,3,9,12H2,1H3;3-6H,1-2H3;1H,3-5H2;2*2-3H2,1H3;6*1-2H3;1H4
InChIKeyABKNPPWVJSZTID-UHFFFAOYSA-N
XLogP10.69
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene with MolForge

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Launch Full Analysis

Related Compounds

Polystyrene polyamine copolymer
CID 44148404
3-(4-Methylphenyl)prop-2-yn-1-amine
CID 15728384
6-(4-Methylphenyl)hex-5-yn-1-amine
CID 11458143
5-(4-Methylphenyl)pent-4-yn-1-amine
CID 15642988
5-Phenyl-2-(3-phenylprop-2-ynyl)pent-4-yn-1-amine
CID 102390055
N-(4-ethynylbenzylidene)butylamine
CID 129721492
N-(4-ethynylbenzylidene)octylamine
CID 129721522
3-[4-(3-Aminoprop-1-ynyl)phenyl]prop-2-yn-1-amine
CID 11472037
(E)-4-(4-phenylphenyl)but-3-en-1-amine
CID 19966404
4-(4-Methylphenyl)but-3-yn-1-amine
CID 20582941
4-[(1,1'-Biphenyl)-4-yl]-3-butenylamine
CID 53751895
3-([1,1'-Biphenyl]-4-yl)but-2-en-1-amine
CID 57001228

Frequently Asked Questions

What is the IUPAC name of but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene?
The IUPAC name of but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene (CID 157061840) is but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene.
What is the SMILES notation for but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene?
The canonical SMILES for but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene is C.C#CCCN.CC.CC.CC.CC.CC.CC.CCN.CCN.Cc1ccc(C#CCCN)cc1.Cc1ccc(C)cc1.
What is the InChIKey of but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene?
The InChIKey is ABKNPPWVJSZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C8H10.C4H7N.2C2H7N.6C2H6.CH4/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-7-3-5-8(2)6-4-7;1-2-3-4-5;2*1-2-3;6*1-2;/h5-8H,3,9,12H2,1H3;3-6H,1-2H3;1H,3-5H2;2*2-3H2,1H3;6*1-2H3;1H4.
What are the key properties of but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene?
but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene has a molecular weight of 621.14 g/mol, XLogP of 10.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene is sourced from PubChem (CID 157061840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).