2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine

C13H16ClNO — CID 62571552

IUPAC2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C13H16ClNO/c1-4-7-15-9-11(3)16-13-6-5-12(14)8-10(13)2/h1,5-6,8,11,15H,7,9H2,2-3H3
InChIKeyLAGUECIORKCPMZ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.64
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine

2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 62571552) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID62571552
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C13H16ClNO/c1-4-7-15-9-11(3)16-13-6-5-12(14)8-10(13)2/h1,5-6,8,11,15H,7,9H2,2-3H3
InChIKeyLAGUECIORKCPMZ-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572486
N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine
CID 63506904
2-(4-chloro-2-methylphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 62571399
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572544
N-[2-(4-chloro-2-methylphenoxy)propyl]butan-2-amine
CID 62571241
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823
2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 55092951
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
2-(4-chloro-2-methylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 63498764
2-(2-bromo-4-chlorophenoxy)-N-ethylpropan-1-amine
CID 62459615
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
CID 79403408

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine (CID 62571552) is 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1ccc(Cl)cc1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is LAGUECIORKCPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-4-7-15-9-11(3)16-13-6-5-12(14)8-10(13)2/h1,5-6,8,11,15H,7,9H2,2-3H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine?
2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 237.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62571552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).