1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride

C21H39ClN4O5 — CID 159026211

IUPAC1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)NC(C)COCC(C)NC(=O)C=C.CC(N)COCC(C)N
InChIInChI=1S/C12H20N2O3.C6H16N2O.C3H3ClO/c1-5-11(15)13-9(3)7-17-8-10(4)14-12(16)6-2;1-5(7)3-9-4-6(2)8;1-2-3(4)5/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,15)(H,14,16);5-6H,3-4,7-8H2,1-2H3;2H,1H2
InChIKeyJUHSPEWVQYEAHZ-UHFFFAOYSA-N
MW463.02 g/mol
LogP1.02
Rot. Bonds13

About 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride

1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 159026211) has the molecular formula C21H39ClN4O5 and a molecular weight of 463.02 g/mol. Its IUPAC name is 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID159026211
Molecular FormulaC21H39ClN4O5
Molecular Weight463.02 g/mol
Exact Mass462.26
IUPAC Name1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)NC(C)COCC(C)NC(=O)C=C.CC(N)COCC(C)N
InChIInChI=1S/C12H20N2O3.C6H16N2O.C3H3ClO/c1-5-11(15)13-9(3)7-17-8-10(4)14-12(16)6-2;1-5(7)3-9-4-6(2)8;1-2-3(4)5/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,15)(H,14,16);5-6H,3-4,7-8H2,1-2H3;2H,1H2
InChIKeyJUHSPEWVQYEAHZ-UHFFFAOYSA-N
XLogP1.02
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
N-[1-[2-(2-aminopropoxy)ethoxy]propan-2-yl]acetamide
CID 58153232
methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
2-(2-aminopropoxy)ethyl prop-2-enoate
CID 54040503
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide
CID 97016025
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
N-(2-aminopropyl)prop-2-enamide
CID 19993421
2-chloro-N-[1-[2-[(2-chloroacetyl)amino]propoxy]propan-2-yl]acetamide
CID 162712779
N-(4-amino-4-ethylhexan-2-yl)prop-2-enamide
CID 88844462
dichloromethane;prop-2-enoyl chloride
CID 146265417

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride (CID 159026211) is 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)NC(C)COCC(C)NC(=O)C=C.CC(N)COCC(C)N.
What is the InChIKey of 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is JUHSPEWVQYEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.C6H16N2O.C3H3ClO/c1-5-11(15)13-9(3)7-17-8-10(4)14-12(16)6-2;1-5(7)3-9-4-6(2)8;1-2-3(4)5/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,15)(H,14,16);5-6H,3-4,7-8H2,1-2H3;2H,1H2.
What are the key properties of 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 463.02 g/mol, XLogP of 1.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 159026211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).