N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine

C12H18ClNO — CID 29015804

IUPACN-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyWCRXXVWZYUEOND-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.03
Rot. Bonds6

About N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine

N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine (PubChem CID 29015804) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
PubChem CID29015804
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyWCRXXVWZYUEOND-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62572163
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
N-[2-(2-benzyl-4-chlorophenoxy)ethyl]propan-1-amine
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4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
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CID 63506416
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
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3-(2-methylphenoxy)-N-propylpropan-1-amine
CID 29015661

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine (CID 29015804) is N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine is CCCNCCOc1ccc(Cl)cc1C.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine?
The InChIKey is WCRXXVWZYUEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine?
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 29015804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).