N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride

C13H19Cl2NO — CID 2994527

IUPACN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCCOc1c(C)ccc(C)c1Cl.Cl
InChIInChI=1S/C13H18ClNO.ClH/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14;/h4-6,15H,1,7-9H2,2-3H3;1H
InChIKeyZXDCBBKCGCJVIJ-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride

N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride (PubChem CID 2994527) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
PubChem CID2994527
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCCOc1c(C)ccc(C)c1Cl.Cl
InChIInChI=1S/C13H18ClNO.ClH/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14;/h4-6,15H,1,7-9H2,2-3H3;1H
InChIKeyZXDCBBKCGCJVIJ-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-methylphenoxy)-N,N-diethylethanamine
CID 867184
2-[4-(2-Chloro-6-methylphenoxy)butylamino]propan-1-ol
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Glycine, N,N-diethyl-, 6-chloro-o-tolyl ester, hydrochloride
CID 16791
Phenetole, 4-chloro-2-isopropyl-beta-(N-isopropylamino)-5-methyl-, hydrochloride
CID 3056373
(2S)-2-[4-(2-chloro-6-methylphenoxy)butylamino]propan-1-ol
CID 145983680
2-(2-Chloro-6-methylphenoxy)ethanamine
CID 17381699
9-Chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 155970611
[2-(4-Chloro-3-methylphenoxy)ethyl]ethylamine hydrochloride
CID 6458946
2-[2-(2,4-Dichloro-6-methylphenoxy)ethylamino]ethanol
CID 2262182
2-((2-(2-Chloro-6-methylphenoxy)ethyl)amino)butan-1-ol
CID 44160042
[2-(4-Chloro-3-methylphenoxy)ethyl](2-methoxyethyl)amine oxalate
CID 2262577
2-{[2-(2-Chloro-5-methylphenoxy)ethyl]amino}ethanol ethanedioate (salt)
CID 2262900

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride (CID 2994527) is N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride is C=CCNCCOc1c(C)ccc(C)c1Cl.Cl.
What is the InChIKey of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is ZXDCBBKCGCJVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.ClH/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14;/h4-6,15H,1,7-9H2,2-3H3;1H.
What are the key properties of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 276.21 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 2994527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).