N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine

C7H13N2+ — CID 91150065

IUPACN-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine
SMILESC=C1C/[N+]1=C\NCCC
InChIInChI=1S/C7H12N2/c1-3-4-8-6-9-5-7(9)2/h6H,2-5H2,1H3/p+1
InChIKeyMZVYQDXJWAZFML-UHFFFAOYSA-O
MW125.19 g/mol
LogP0.55
Rot. Bonds3

About N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine

N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine (PubChem CID 91150065) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine
PubChem CID91150065
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC NameN-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine
SMILESC=C1C/[N+]1=C\NCCC
InChIInChI=1S/C7H12N2/c1-3-4-8-6-9-5-7(9)2/h6H,2-5H2,1H3/p+1
InChIKeyMZVYQDXJWAZFML-UHFFFAOYSA-O
XLogP0.55
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-ethenylpropan-1-amine;methane
CID 158278470
N-(cyclobutylidenemethyl)propan-1-amine
CID 142065368
3-methyl-2-prop-1-en-2-yl-N-propylbuta-1,3-dien-1-amine
CID 170028248
N-[2-[2-(propylamino)ethylamino]ethyl]formamide
CID 150221110
N-ethenylpentan-1-amine
CID 87131661
N-(2-methylphosphanylethenyl)propan-1-amine
CID 129054103
N-ethenyltetradecan-1-amine
CID 175788828
(E)-2-N-methyl-1-N-propylbut-1-ene-1,2-diamine
CID 170238799
(Z)-2-amino-3-(propylamino)prop-2-en-1-ol
CID 155484558
N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine
CID 167286422
2-methyl-3-(propylamino)prop-2-enal;hydrochloride
CID 175310353
ethane;(1E,5E)-N-propylhepta-1,5-dien-1-amine
CID 144808734

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine?
The IUPAC name of N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine (CID 91150065) is N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine is C=C1C/[N+]1=C\NCCC.
What is the InChIKey of N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine?
The InChIKey is MZVYQDXJWAZFML-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2/c1-3-4-8-6-9-5-7(9)2/h6H,2-5H2,1H3/p+1.
What are the key properties of N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine?
N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine has a molecular weight of 125.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylideneaziridin-1-ium-1-ylidene)methyl]propan-1-amine is sourced from PubChem (CID 91150065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).