3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine

C15H21ClN2O3 — CID 66352213

IUPAC3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
SMILESCCC1(CC)C(NC)CC1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2)13(17-3)9-14(15)21-10-6-7-12(18(19)20)11(16)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyOOHVDQDMPIHPSN-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.79
Rot. Bonds6

About 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine

3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine (PubChem CID 66352213) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
PubChem CID66352213
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
SMILESCCC1(CC)C(NC)CC1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2)13(17-3)9-14(15)21-10-6-7-12(18(19)20)11(16)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyOOHVDQDMPIHPSN-UHFFFAOYSA-N
XLogP3.79
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-chloro-2-ethyl-2-methylcyclobutyl)oxy-1-nitrobenzene
CID 66343707
2,2-diethyl-N-methyl-3-(4-methylphenoxy)cyclobutan-1-amine
CID 66356750
3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine
CID 104674795
2,2-diethyl-N-methyl-3-[(6-methyl-2-nitro-3-pyridinyl)oxy]cyclobutan-1-amine
CID 66352883
3-(2,3-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66356998
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 107662304
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129
3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one
CID 66366433
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796
3-(3-chloro-4-fluorophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66350938
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine (CID 66352213) is 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine is CCC1(CC)C(NC)CC1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The InChIKey is OOHVDQDMPIHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-15(5-2)13(17-3)9-14(15)21-10-6-7-12(18(19)20)11(16)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3.
What are the key properties of 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine has a molecular weight of 312.80 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine is sourced from PubChem (CID 66352213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).