5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane

C9H18ClNO2 — CID 87121866

IUPAC5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane
SMILESC=C(C(=O)O)C(C)(C)CCN.CCl
InChIInChI=1S/C8H15NO2.CH3Cl/c1-6(7(10)11)8(2,3)4-5-9;1-2/h1,4-5,9H2,2-3H3,(H,10,11);1H3
InChIKeyDDOLQEWZKHOPFD-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.86
Rot. Bonds4

About 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane

5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane (PubChem CID 87121866) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane.

Molecular Properties

Compound Name5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane
PubChem CID87121866
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Name5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane
SMILESC=C(C(=O)O)C(C)(C)CCN.CCl
InChIInChI=1S/C8H15NO2.CH3Cl/c1-6(7(10)11)8(2,3)4-5-9;1-2/h1,4-5,9H2,2-3H3,(H,10,11);1H3
InChIKeyDDOLQEWZKHOPFD-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-6-hydroxy-3,3-dimethyl-2-methylidenehexanoic acid
CID 87463257
4-amino-2,2-dimethylbutanamide
CID 23366310
5-amino-3,3-diethyl-2-methylidenepentanamide
CID 174827789
5-amino-2-ethylidene-3,3-dimethylpentanoic acid
CID 87266933
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
3-amino-3-ethyl-2-methylidenehexanoic acid
CID 174850804
N-(2-aminoethyl)-3,3-dimethyl-2-methylidenebutanamide
CID 90944111
(4-amino-2-methylbutan-2-yl)carbamic acid;hydrochloride
CID 118419337
3,3-dimethylhexa-4,5-diene-1,4-diamine
CID 126596352
3-chloro-3-hydroxy-2-methylidenepentanoic acid
CID 23500944
3,3,5,5-tetramethyl-2-methylidenehexanamide
CID 19097995
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane?
The IUPAC name of 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane (CID 87121866) is 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane.
What is the SMILES notation for 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane?
The canonical SMILES for 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane is C=C(C(=O)O)C(C)(C)CCN.CCl.
What is the InChIKey of 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane?
The InChIKey is DDOLQEWZKHOPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.CH3Cl/c1-6(7(10)11)8(2,3)4-5-9;1-2/h1,4-5,9H2,2-3H3,(H,10,11);1H3.
What are the key properties of 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane?
5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane has a molecular weight of 207.70 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane is sourced from PubChem (CID 87121866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).