3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine

C13H24ClNO — CID 115906348

IUPAC3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
SMILESC=C(Cl)CNC1CC(OCCCC)C1(C)C
InChIInChI=1S/C13H24ClNO/c1-5-6-7-16-12-8-11(13(12,3)4)15-9-10(2)14/h11-12,15H,2,5-9H2,1,3-4H3
InChIKeyBOKHKWRRRNAEDC-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.31
Rot. Bonds7

About 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine

3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine (PubChem CID 115906348) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
PubChem CID115906348
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
SMILESC=C(Cl)CNC1CC(OCCCC)C1(C)C
InChIInChI=1S/C13H24ClNO/c1-5-6-7-16-12-8-11(13(12,3)4)15-9-10(2)14/h11-12,15H,2,5-9H2,1,3-4H3
InChIKeyBOKHKWRRRNAEDC-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756809
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
CID 111823203
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
CID 122031836
3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 103408104
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174
3-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylbutanamide;hydrochloride
CID 120502255
(3S)-4-amino-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632207

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine (CID 115906348) is 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine is C=C(Cl)CNC1CC(OCCCC)C1(C)C.
What is the InChIKey of 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine?
The InChIKey is BOKHKWRRRNAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-5-6-7-16-12-8-11(13(12,3)4)15-9-10(2)14/h11-12,15H,2,5-9H2,1,3-4H3.
What are the key properties of 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine?
3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine has a molecular weight of 245.79 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 115906348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).