1-(3-chlorophenoxy)but-3-en-2-amine

C10H12ClNO — CID 105161067

IUPAC1-(3-chlorophenoxy)but-3-en-2-amine
SMILESC=CC(N)COc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h2-6,9H,1,7,12H2
InChIKeyCHGHOWHNYKMCDP-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.23
Rot. Bonds4

About 1-(3-chlorophenoxy)but-3-en-2-amine

1-(3-chlorophenoxy)but-3-en-2-amine (PubChem CID 105161067) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)but-3-en-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenoxy)but-3-en-2-amine
PubChem CID105161067
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(3-chlorophenoxy)but-3-en-2-amine
SMILESC=CC(N)COc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h2-6,9H,1,7,12H2
InChIKeyCHGHOWHNYKMCDP-UHFFFAOYSA-N
XLogP2.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.23
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-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
3-(3-chlorophenoxy)propane-1,2-diamine
CID 70391291
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
1-(3-chlorophenoxy)-3-cyclopropylpropan-2-amine
CID 105152729
1-(2-chloro-5-fluorophenyl)-2-(3-chlorophenoxy)ethanamine
CID 105396960
1-(3-chlorophenoxy)-5-methylhexan-2-amine
CID 105126678
3-(3-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820988
1-(5-chloro-2-methoxyphenyl)-2-(3-chlorophenoxy)ethanamine
CID 105140888
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
2-[(3-chlorophenoxy)methyl]butan-1-amine
CID 117241903

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)but-3-en-2-amine?
The IUPAC name of 1-(3-chlorophenoxy)but-3-en-2-amine (CID 105161067) is 1-(3-chlorophenoxy)but-3-en-2-amine.
What is the SMILES notation for 1-(3-chlorophenoxy)but-3-en-2-amine?
The canonical SMILES for 1-(3-chlorophenoxy)but-3-en-2-amine is C=CC(N)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)but-3-en-2-amine?
The InChIKey is CHGHOWHNYKMCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h2-6,9H,1,7,12H2.
What are the key properties of 1-(3-chlorophenoxy)but-3-en-2-amine?
1-(3-chlorophenoxy)but-3-en-2-amine has a molecular weight of 197.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)but-3-en-2-amine is sourced from PubChem (CID 105161067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).