N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine

C17H28ClNO — CID 2935333

IUPACN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5/h8-9,12-13,19H,6-7,10-11H2,1-5H3
InChIKeySWGYHTQTOOLQEZ-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.79
Rot. Bonds7

About N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine

N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine (PubChem CID 2935333) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
PubChem CID2935333
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5/h8-9,12-13,19H,6-7,10-11H2,1-5H3
InChIKeySWGYHTQTOOLQEZ-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.79
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-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]pentan-2-amine
CID 63505239
(2R)-N-[3-(4-chloronaphthalen-1-yl)oxypropyl]butan-2-amine
CID 2181440
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine?
The IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine (CID 2935333) is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine?
The canonical SMILES for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine is CCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine?
The InChIKey is SWGYHTQTOOLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5/h8-9,12-13,19H,6-7,10-11H2,1-5H3.
What are the key properties of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine?
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine is sourced from PubChem (CID 2935333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).