3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine

C16H21ClN2O — CID 153454047

IUPAC3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
SMILES[C-]#[N+]c1ccc(OC2CC(NC(C)C)C2(C)C)cc1Cl
InChIInChI=1S/C16H21ClN2O/c1-10(2)19-14-9-15(16(14,3)4)20-11-6-7-13(18-5)12(17)8-11/h6-8,10,14-15,19H,9H2,1-4H3
InChIKeyIRFOKXXJHKNJKG-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.43
Rot. Bonds4

About 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine

3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine (PubChem CID 153454047) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
PubChem CID153454047
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
SMILES[C-]#[N+]c1ccc(OC2CC(NC(C)C)C2(C)C)cc1Cl
InChIInChI=1S/C16H21ClN2O/c1-10(2)19-14-9-15(16(14,3)4)20-11-6-7-13(18-5)12(17)8-11/h6-8,10,14-15,19H,9H2,1-4H3
InChIKeyIRFOKXXJHKNJKG-UHFFFAOYSA-N
XLogP4.43
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 170513738
6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
CID 167417942
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
CID 167417384
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
CID 167417560
3-(2,3-dihydro-1H-inden-5-yloxy)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 66358217
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The IUPAC name of 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine (CID 153454047) is 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The canonical SMILES for 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine is [C-]#[N+]c1ccc(OC2CC(NC(C)C)C2(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The InChIKey is IRFOKXXJHKNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-10(2)19-14-9-15(16(14,3)4)20-11-6-7-13(18-5)12(17)8-11/h6-8,10,14-15,19H,9H2,1-4H3.
What are the key properties of 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine has a molecular weight of 292.81 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine is sourced from PubChem (CID 153454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).