2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine

C13H17Cl2NO — CID 79168016

IUPAC2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine
SMILESCc1ccc(OCC(C)NCC(Cl)=CCl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-10-3-5-13(6-4-10)17-9-11(2)16-8-12(15)7-14/h3-7,11,16H,8-9H2,1-2H3
InChIKeyQPPRCRNYBJLBQM-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.67
Rot. Bonds6

About 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine

2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine (PubChem CID 79168016) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine
PubChem CID79168016
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine
SMILESCc1ccc(OCC(C)NCC(Cl)=CCl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-10-3-5-13(6-4-10)17-9-11(2)16-8-12(15)7-14/h3-7,11,16H,8-9H2,1-2H3
InChIKeyQPPRCRNYBJLBQM-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
CID 81430543
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898
N-(3-methylbutan-2-yl)-2-[1-(4-methylphenoxy)propan-2-ylamino]acetamide
CID 61489179
1-(2,3-dichloroprop-2-enoxy)-4-methylbenzene
CID 572020
2-[1-(4-methylphenoxy)propan-2-ylamino]-N-pentan-3-ylacetamide
CID 61486833
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
1-cyclopentyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propan-2-ol
CID 103157412
2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
CID 79623844
2-fluoro-4-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]phenol
CID 107685692
N'-hydroxy-2-methyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanimidamide
CID 77031375

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine (CID 79168016) is 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine is Cc1ccc(OCC(C)NCC(Cl)=CCl)cc1.
What is the InChIKey of 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine?
The InChIKey is QPPRCRNYBJLBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-10-3-5-13(6-4-10)17-9-11(2)16-8-12(15)7-14/h3-7,11,16H,8-9H2,1-2H3.
What are the key properties of 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine?
2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine has a molecular weight of 274.19 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine is sourced from PubChem (CID 79168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).