acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine

C31H60ClFN4 — CID 143343163

IUPACacetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine
SMILESC#C.C#C.C=C(C)N.C=C(CNC)C(=C)NCCC#CC.C=CN.CC.CC.CC.CC/C(Cl)=C(\C)F
InChIInChI=1S/C11H18N2.C5H8ClF.C3H7N.C2H5N.3C2H6.2C2H2/c1-5-6-7-8-13-11(3)10(2)9-12-4;1-3-5(6)4(2)7;1-3(2)4;1-2-3;5*1-2/h12-13H,2-3,7-9H2,1,4H3;3H2,1-2H3;1,4H2,2H3;2H,1,3H2;3*1-2H3;2*1-2H/b;5-4-;;;;;;;
InChIKeyWYBQKYIMUWCCPS-CLAYGFMZSA-N
MW543.30 g/mol
LogP8.26
Rot. Bonds7

About acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine

acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine (PubChem CID 143343163) has the molecular formula C31H60ClFN4 and a molecular weight of 543.30 g/mol. Its IUPAC name is acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine.

Molecular Properties

Compound Nameacetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine
PubChem CID143343163
Molecular FormulaC31H60ClFN4
Molecular Weight543.30 g/mol
Exact Mass542.45
IUPAC Nameacetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine
SMILESC#C.C#C.C=C(C)N.C=C(CNC)C(=C)NCCC#CC.C=CN.CC.CC.CC.CC/C(Cl)=C(\C)F
InChIInChI=1S/C11H18N2.C5H8ClF.C3H7N.C2H5N.3C2H6.2C2H2/c1-5-6-7-8-13-11(3)10(2)9-12-4;1-3-5(6)4(2)7;1-3(2)4;1-2-3;5*1-2/h12-13H,2-3,7-9H2,1,4H3;3H2,1-2H3;1,4H2,2H3;2H,1,3H2;3*1-2H3;2*1-2H/b;5-4-;;;;;;;
InChIKeyWYBQKYIMUWCCPS-CLAYGFMZSA-N
XLogP8.26
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.30
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N'-[1-(nona-3,5-diynylamino)ethenyl]ethene-1,1-diamine
CID 167081446
1-methyl-3-pent-3-ynylurea
CID 116645214
2-chloro-N-pent-3-ynylacetamide
CID 116643290
1-N-[(Z)-2-fluoropent-2-en-3-yl]-2,3-dimethylidenepentane-1,4-diamine
CID 143341963
(2R)-2-amino-N-pent-3-ynylbutanamide
CID 104891645
N-pent-3-ynylprop-2-ynamide
CID 104581196
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
2-amino-3,3-dimethyl-N-pent-3-ynylbutanamide
CID 116644023
2-(pent-3-ynylamino)-N-propylpropanamide
CID 104806535
N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
CID 90261773
N-pent-3-ynylbut-2-ynamide
CID 107992893
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine?
The IUPAC name of acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine (CID 143343163) is acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine.
What is the SMILES notation for acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine?
The canonical SMILES for acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine is C#C.C#C.C=C(C)N.C=C(CNC)C(=C)NCCC#CC.C=CN.CC.CC.CC.CC/C(Cl)=C(\C)F.
What is the InChIKey of acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine?
The InChIKey is WYBQKYIMUWCCPS-CLAYGFMZSA-N. The full InChI is InChI=1S/C11H18N2.C5H8ClF.C3H7N.C2H5N.3C2H6.2C2H2/c1-5-6-7-8-13-11(3)10(2)9-12-4;1-3-5(6)4(2)7;1-3(2)4;1-2-3;5*1-2/h12-13H,2-3,7-9H2,1,4H3;3H2,1-2H3;1,4H2,2H3;2H,1,3H2;3*1-2H3;2*1-2H/b;5-4-;;;;;;;.
What are the key properties of acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine?
acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine has a molecular weight of 543.30 g/mol, XLogP of 8.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-3-chloro-2-fluoropent-2-ene;ethane;ethenamine;1-N-methyl-2-methylidene-3-N-pent-3-ynylbut-3-ene-1,3-diamine;prop-1-en-2-amine is sourced from PubChem (CID 143343163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).