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

C13H20ClNO — CID 2183230

IUPAC(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCOc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-11(3)15-7-8-16-13-6-5-10(2)9-12(13)14/h5-6,9,11,15H,4,7-8H2,1-3H3/t11-/m1/s1
InChIKeyNVULQAXUTCYNTI-LLVKDONJSA-N
MW241.76 g/mol
LogP3.42
Rot. Bonds6

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

(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine (PubChem CID 2183230) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
PubChem CID2183230
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCOc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-11(3)15-7-8-16-13-6-5-10(2)9-12(13)14/h5-6,9,11,15H,4,7-8H2,1-3H3/t11-/m1/s1
InChIKeyNVULQAXUTCYNTI-LLVKDONJSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
6-(2-chloro-4-methylphenoxy)-N-ethylhexan-2-amine
CID 55104805
N-[2-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
CID 2261894
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
2-[2-(2-chloro-4-methylphenoxy)ethylamino]ethanol
CID 2262928
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
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]cyclopropanamine
CID 62671091

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine?
The IUPAC name of (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine (CID 2183230) is (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine?
The canonical SMILES for (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine is CC[C@@H](C)NCCOc1ccc(C)cc1Cl.
What is the InChIKey of (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine?
The InChIKey is NVULQAXUTCYNTI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-11(3)15-7-8-16-13-6-5-10(2)9-12(13)14/h5-6,9,11,15H,4,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine?
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 2183230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).