[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride

C9H20ClN3O2 — CID 114996576

IUPAC[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride
SMILESCC(C)(C)OC(=O)NC(C)(C)C(N)=[NH2+].[Cl-]
InChIInChI=1S/C9H19N3O2.ClH/c1-8(2,3)14-7(13)12-9(4,5)6(10)11;/h1-5H3,(H3,10,11)(H,12,13);1H
InChIKeyMQPSDWKYJMKWEG-UHFFFAOYSA-N
MW237.73 g/mol
LogP-3.59
Rot. Bonds2

About [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride

[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride (PubChem CID 114996576) has the molecular formula C9H20ClN3O2 and a molecular weight of 237.73 g/mol. Its IUPAC name is [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride.

Molecular Properties

Compound Name[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride
PubChem CID114996576
Molecular FormulaC9H20ClN3O2
Molecular Weight237.73 g/mol
Exact Mass237.12
IUPAC Name[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride
SMILESCC(C)(C)OC(=O)NC(C)(C)C(N)=[NH2+].[Cl-]
InChIInChI=1S/C9H19N3O2.ClH/c1-8(2,3)14-7(13)12-9(4,5)6(10)11;/h1-5H3,(H3,10,11)(H,12,13);1H
InChIKeyMQPSDWKYJMKWEG-UHFFFAOYSA-N
XLogP-3.59
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 5-3.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]carbamate
CID 56828012
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985
propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159382523
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
tert-butyl N-[2-methyl-3-(methylaminomethyl)but-3-en-2-yl]carbamate
CID 88590232
tert-butyl N-methanidylcarbamate;ethane;yttrium
CID 178136631
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
CID 163506370
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 71907535

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride?
The IUPAC name of [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride (CID 114996576) is [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride.
What is the SMILES notation for [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride?
The canonical SMILES for [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride is CC(C)(C)OC(=O)NC(C)(C)C(N)=[NH2+].[Cl-].
What is the InChIKey of [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride?
The InChIKey is MQPSDWKYJMKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.ClH/c1-8(2,3)14-7(13)12-9(4,5)6(10)11;/h1-5H3,(H3,10,11)(H,12,13);1H.
What are the key properties of [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride?
[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride has a molecular weight of 237.73 g/mol, XLogP of -3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride is sourced from PubChem (CID 114996576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).