propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

C26H51ClN6O8 — CID 160550270

IUPACpropane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)NC(C)CN.C=CCOC(=O)NC(C)CNC(=O)OC(C)(C)C.CC(N)CN
InChIInChI=1S/C12H22N2O4.C7H14N2O2.C4H5ClO2.C3H10N2/c1-6-7-17-11(16)14-9(2)8-13-10(15)18-12(3,4)5;1-3-4-11-7(10)9-6(2)5-8;1-2-3-7-4(5)6;1-3(5)2-4/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16);3,6H,1,4-5,8H2,2H3,(H,9,10);2H,1,3H2;3H,2,4-5H2,1H3
InChIKeyQXYWYEOEBBCUDY-UHFFFAOYSA-N
MW611.18 g/mol
LogP2.90
Rot. Bonds12

About propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (PubChem CID 160550270) has the molecular formula C26H51ClN6O8 and a molecular weight of 611.18 g/mol. Its IUPAC name is propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Namepropane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
PubChem CID160550270
Molecular FormulaC26H51ClN6O8
Molecular Weight611.18 g/mol
Exact Mass610.35
IUPAC Namepropane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)NC(C)CN.C=CCOC(=O)NC(C)CNC(=O)OC(C)(C)C.CC(N)CN
InChIInChI=1S/C12H22N2O4.C7H14N2O2.C4H5ClO2.C3H10N2/c1-6-7-17-11(16)14-9(2)8-13-10(15)18-12(3,4)5;1-3-4-11-7(10)9-6(2)5-8;1-2-3-7-4(5)6;1-3(5)2-4/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16);3,6H,1,4-5,8H2,2H3,(H,9,10);2H,1,3H2;3H,2,4-5H2,1H3
InChIKeyQXYWYEOEBBCUDY-UHFFFAOYSA-N
XLogP2.90
TPSA219.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.18
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The IUPAC name of propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (CID 160550270) is propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.
What is the SMILES notation for propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The canonical SMILES for propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is C=CCOC(=O)Cl.C=CCOC(=O)NC(C)CN.C=CCOC(=O)NC(C)CNC(=O)OC(C)(C)C.CC(N)CN.
What is the InChIKey of propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The InChIKey is QXYWYEOEBBCUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C7H14N2O2.C4H5ClO2.C3H10N2/c1-6-7-17-11(16)14-9(2)8-13-10(15)18-12(3,4)5;1-3-4-11-7(10)9-6(2)5-8;1-2-3-7-4(5)6;1-3(5)2-4/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,14,16);3,6H,1,4-5,8H2,2H3,(H,9,10);2H,1,3H2;3H,2,4-5H2,1H3.
What are the key properties of propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate has a molecular weight of 611.18 g/mol, XLogP of 2.90, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diamine;prop-2-enyl N-(1-aminopropan-2-yl)carbamate;prop-2-enyl carbonochloridate;prop-2-enyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is sourced from PubChem (CID 160550270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).