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

C13H20ClNO — CID 2261894

IUPACN-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
SMILESCc1ccc(OCCNC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-10-5-6-12(11(14)9-10)16-8-7-15-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyHFUKFFXDKPGKBC-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.42
Rot. Bonds4

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

N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine (PubChem CID 2261894) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
PubChem CID2261894
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
SMILESCc1ccc(OCCNC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-10-5-6-12(11(14)9-10)16-8-7-15-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyHFUKFFXDKPGKBC-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.42
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

N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
2-[2-(2-chloro-4-methylphenoxy)ethylamino]ethanol
CID 2262928
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
CID 2866024
N-[2-(2-chloro-4-methylphenoxy)ethyl]cyclopropanamine
CID 62671091
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
N-[2-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
6-chloro-N-[2-(2-chloro-4-methylphenoxy)ethyl]-5-methylpyrimidin-4-amine
CID 13075469
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine (CID 2261894) is N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine is Cc1ccc(OCCNC(C)(C)C)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine?
The InChIKey is HFUKFFXDKPGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-5-6-12(11(14)9-10)16-8-7-15-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine?
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 2261894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).