N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine

C16H22ClNO — CID 104530451

IUPACN-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine
SMILESC=CCCOCCNC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO/c1-2-3-9-19-10-8-18-16-11-14(12-16)13-4-6-15(17)7-5-13/h2,4-7,14,16,18H,1,3,8-12H2
InChIKeyBWBVULWIHIRLBF-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.77
Rot. Bonds8

About N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine

N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine (PubChem CID 104530451) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine
PubChem CID104530451
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine
SMILESC=CCCOCCNC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO/c1-2-3-9-19-10-8-18-16-11-14(12-16)13-4-6-15(17)7-5-13/h2,4-7,14,16,18H,1,3,8-12H2
InChIKeyBWBVULWIHIRLBF-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(2-ethoxyethyl)cyclobutan-1-amine
CID 43635778
3-(3-bromophenyl)-N-(2-but-3-enoxyethyl)cyclobutan-1-amine
CID 106704280
3-(4-chlorophenyl)-N-(3-ethenoxypropyl)cyclobutan-1-amine
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3-(4-chlorophenyl)-N-[(E)-pent-3-enyl]cyclobutan-1-amine
CID 104530229
N-(2-but-3-enoxyethyl)cyclododecanamine
CID 106397131
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CID 114183564
3-(4-chlorophenyl)-N-(2-cyclohexylethyl)cyclobutan-1-amine
CID 63448300
2-[[3-(4-chlorophenyl)cyclobutyl]amino]ethanesulfonamide
CID 43635604
3-(4-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]cyclobutan-1-amine
CID 43634135
3-(4-chlorophenyl)-N-(3-phenylpropyl)cyclobutan-1-amine
CID 43634161
3-(4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]cyclobutan-1-amine
CID 114465904
N-(2-but-3-enoxyethyl)thian-4-amine
CID 115770559

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine (CID 104530451) is N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine is C=CCCOCCNC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine?
The InChIKey is BWBVULWIHIRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-3-9-19-10-8-18-16-11-14(12-16)13-4-6-15(17)7-5-13/h2,4-7,14,16,18H,1,3,8-12H2.
What are the key properties of N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine?
N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine has a molecular weight of 279.81 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-3-(4-chlorophenyl)cyclobutan-1-amine is sourced from PubChem (CID 104530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).