N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine

C13H20ClNO — CID 27274455

IUPACN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
SMILESCCCCNCCOc1cc(C)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3
InChIKeyLOFWALGKWCOGCA-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine

N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine (PubChem CID 27274455) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
PubChem CID27274455
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
SMILESCCCCNCCOc1cc(C)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3
InChIKeyLOFWALGKWCOGCA-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 55093300
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62599104
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine?
The IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine (CID 27274455) is N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine is CCCCNCCOc1cc(C)ccc1Cl.
What is the InChIKey of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine?
The InChIKey is LOFWALGKWCOGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3.
What are the key properties of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine?
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine is sourced from PubChem (CID 27274455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).