N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine

C15H24ClNO — CID 82104298

IUPACN-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO/c1-13(2)9-11-17-10-3-4-12-18-15-7-5-14(16)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyZJQTVZXGPQLFKB-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.13
Rot. Bonds9

About N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine

N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine (PubChem CID 82104298) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
PubChem CID82104298
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO/c1-13(2)9-11-17-10-3-4-12-18-15-7-5-14(16)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyZJQTVZXGPQLFKB-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.13
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

5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
4-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 63506385
N-[2-(4-methoxyphenoxy)ethyl]-7-methyloctan-1-amine
CID 103604960
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
N-[2-(4-bromophenoxy)ethyl]-4-methylpentan-1-amine
CID 55195428
1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128191
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-3-methylbutan-1-amine
CID 55093446
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine (CID 82104298) is N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine is CC(C)CCNCCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine?
The InChIKey is ZJQTVZXGPQLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-13(2)9-11-17-10-3-4-12-18-15-7-5-14(16)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine?
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine is sourced from PubChem (CID 82104298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).