N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine

C17H28ClNO — CID 63516682

IUPACN-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
SMILESCCc1cc(OCCNC(C)CCC(C)C)ccc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-15-12-16(8-9-17(15)18)20-11-10-19-14(4)7-6-13(2)3/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyMYOVPCBACROIRK-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.70
Rot. Bonds9

About N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine

N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine (PubChem CID 63516682) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
PubChem CID63516682
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
SMILESCCc1cc(OCCNC(C)CCC(C)C)ccc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-15-12-16(8-9-17(15)18)20-11-10-19-14(4)7-6-13(2)3/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyMYOVPCBACROIRK-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.70
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

(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
N-[2-(3,4-difluorophenoxy)ethyl]-5-methylhexan-2-amine
CID 62599636
5-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]hexan-2-amine
CID 63517229
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
CID 62598050
5-methyl-N-[2-(4-methylsulfanylphenoxy)ethyl]hexan-2-amine
CID 55245786
N-[2-(4-chloro-3-ethylphenoxy)ethyl]cyclopropanamine
CID 43247811
1-chloro-2-ethyl-4-[3-(4-methoxyphenoxy)propoxy]benzene
CID 30135289
4-(4-chloro-3-ethylphenoxy)-N-ethylbutan-1-amine
CID 62484830
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine?
The IUPAC name of N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine (CID 63516682) is N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine is CCc1cc(OCCNC(C)CCC(C)C)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine?
The InChIKey is MYOVPCBACROIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-5-15-12-16(8-9-17(15)18)20-11-10-19-14(4)7-6-13(2)3/h8-9,12-14,19H,5-7,10-11H2,1-4H3.
What are the key properties of N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine?
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine is sourced from PubChem (CID 63516682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).