N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride

C20H45ClN4O3S — CID 160882492

IUPACN-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride
SMILESC=C(C)C(=O)NCCCN.CCC(C)(CC)C(=O)NCCCN.Cl.OCCCS
InChIInChI=1S/C10H22N2O.C7H14N2O.C3H8OS.ClH/c1-4-10(3,5-2)9(13)12-8-6-7-11;1-6(2)7(10)9-5-3-4-8;4-2-1-3-5;/h4-8,11H2,1-3H3,(H,12,13);1,3-5,8H2,2H3,(H,9,10);4-5H,1-3H2;1H
InChIKeyVZJDHYAJPNFLNC-UHFFFAOYSA-N
MW457.13 g/mol
LogP2.03
Rot. Bonds12

About N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride

N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride (PubChem CID 160882492) has the molecular formula C20H45ClN4O3S and a molecular weight of 457.13 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride
PubChem CID160882492
Molecular FormulaC20H45ClN4O3S
Molecular Weight457.13 g/mol
Exact Mass456.29
IUPAC NameN-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride
SMILESC=C(C)C(=O)NCCCN.CCC(C)(CC)C(=O)NCCCN.Cl.OCCCS
InChIInChI=1S/C10H22N2O.C7H14N2O.C3H8OS.ClH/c1-4-10(3,5-2)9(13)12-8-6-7-11;1-6(2)7(10)9-5-3-4-8;4-2-1-3-5;/h4-8,11H2,1-3H3,(H,12,13);1,3-5,8H2,2H3,(H,9,10);4-5H,1-3H2;1H
InChIKeyVZJDHYAJPNFLNC-UHFFFAOYSA-N
XLogP2.03
TPSA130.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.13
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2-ethyl-2-methylbutanamide
CID 88552246
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
N-(3-aminopropyl)-2-methylprop-2-enamide;molecular hydrogen
CID 143745168
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
N-(4-aminobutyl)-2-methylprop-2-enamide;phosphoric acid
CID 88539843
N-(4-aminobutyl)-2,2-dimethylbutanamide
CID 62677618
N-(4-acetamidobutyl)-2-(hydroxymethyl)-2-methylbutanamide
CID 138744699
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 169430479

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride (CID 160882492) is N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride is C=C(C)C(=O)NCCCN.CCC(C)(CC)C(=O)NCCCN.Cl.OCCCS.
What is the InChIKey of N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride?
The InChIKey is VZJDHYAJPNFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O.C7H14N2O.C3H8OS.ClH/c1-4-10(3,5-2)9(13)12-8-6-7-11;1-6(2)7(10)9-5-3-4-8;4-2-1-3-5;/h4-8,11H2,1-3H3,(H,12,13);1,3-5,8H2,2H3,(H,9,10);4-5H,1-3H2;1H.
What are the key properties of N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride?
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride has a molecular weight of 457.13 g/mol, XLogP of 2.03, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride is sourced from PubChem (CID 160882492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).