N-(3-aminopropyl)prop-2-enamide;chloromethane

C7H15ClN2O — CID 126509380

IUPACN-(3-aminopropyl)prop-2-enamide;chloromethane
SMILESC=CC(=O)NCCCN.CCl
InChIInChI=1S/C6H12N2O.CH3Cl/c1-2-6(9)8-5-3-4-7;1-2/h2H,1,3-5,7H2,(H,8,9);1H3
InChIKeyHXZANQHHDBBJFY-UHFFFAOYSA-N
MW178.66 g/mol
LogP0.49
Rot. Bonds4

About N-(3-aminopropyl)prop-2-enamide;chloromethane

N-(3-aminopropyl)prop-2-enamide;chloromethane (PubChem CID 126509380) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is N-(3-aminopropyl)prop-2-enamide;chloromethane.

Molecular Properties

Compound NameN-(3-aminopropyl)prop-2-enamide;chloromethane
PubChem CID126509380
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC NameN-(3-aminopropyl)prop-2-enamide;chloromethane
SMILESC=CC(=O)NCCCN.CCl
InChIInChI=1S/C6H12N2O.CH3Cl/c1-2-6(9)8-5-3-4-7;1-2/h2H,1,3-5,7H2,(H,8,9);1H3
InChIKeyHXZANQHHDBBJFY-UHFFFAOYSA-N
XLogP0.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
N-(4-aminobutyl)prop-2-enamide;hydrochloride
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N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-(2-aminoethyl)prop-2-enamide;N,N-dimethylmethanamine;hydrochloride
CID 173056449
4-(prop-2-enoylamino)butanamide
CID 60864661
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-heptadecylprop-2-enamide
CID 20727742
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
N-(3-amino-3-methylbutyl)prop-2-enamide
CID 18522820

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)prop-2-enamide;chloromethane?
The IUPAC name of N-(3-aminopropyl)prop-2-enamide;chloromethane (CID 126509380) is N-(3-aminopropyl)prop-2-enamide;chloromethane.
What is the SMILES notation for N-(3-aminopropyl)prop-2-enamide;chloromethane?
The canonical SMILES for N-(3-aminopropyl)prop-2-enamide;chloromethane is C=CC(=O)NCCCN.CCl.
What is the InChIKey of N-(3-aminopropyl)prop-2-enamide;chloromethane?
The InChIKey is HXZANQHHDBBJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.CH3Cl/c1-2-6(9)8-5-3-4-7;1-2/h2H,1,3-5,7H2,(H,8,9);1H3.
What are the key properties of N-(3-aminopropyl)prop-2-enamide;chloromethane?
N-(3-aminopropyl)prop-2-enamide;chloromethane has a molecular weight of 178.66 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)prop-2-enamide;chloromethane is sourced from PubChem (CID 126509380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).