[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine

C12H16ClNO — CID 66046375

IUPAC[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
SMILESC=C(CC)COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H16ClNO/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-6H,2-3,7-8,14H2,1H3
InChIKeyHZCIVIXZOXBYEV-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.14
Rot. Bonds5

About [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine

[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine (PubChem CID 66046375) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
PubChem CID66046375
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
SMILESC=C(CC)COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H16ClNO/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-6H,2-3,7-8,14H2,1H3
InChIKeyHZCIVIXZOXBYEV-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710
2-[2-(aminomethyl)-4-chlorophenoxy]-N,N-diethylacetamide
CID 43141794
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
1-[2-(aminomethyl)-4-chlorophenoxy]-2-phenylpropan-2-ol
CID 62374138
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112586997
2-[3-methoxy-4-(2-methylidenebutoxy)phenyl]ethanamine
CID 66037111

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine?
The IUPAC name of [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine (CID 66046375) is [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine?
The canonical SMILES for [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine is C=C(CC)COc1ccc(Cl)cc1CN.
What is the InChIKey of [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine?
The InChIKey is HZCIVIXZOXBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-9(2)8-15-12-5-4-11(13)6-10(12)7-14/h4-6H,2-3,7-8,14H2,1H3.
What are the key properties of [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine?
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine has a molecular weight of 225.72 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine is sourced from PubChem (CID 66046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).