N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine

C17H27NO — CID 29016012

IUPACN-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
SMILESCc1ccc(OCCCNC2CC2)c(C(C)(C)C)c1
InChIInChI=1S/C17H27NO/c1-13-6-9-16(15(12-13)17(2,3)4)19-11-5-10-18-14-7-8-14/h6,9,12,14,18H,5,7-8,10-11H2,1-4H3
InChIKeyKJUUITYHOSRLDB-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.81
Rot. Bonds6

About N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine

N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine (PubChem CID 29016012) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
PubChem CID29016012
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
SMILESCc1ccc(OCCCNC2CC2)c(C(C)(C)C)c1
InChIInChI=1S/C17H27NO/c1-13-6-9-16(15(12-13)17(2,3)4)19-11-5-10-18-14-7-8-14/h6,9,12,14,18H,5,7-8,10-11H2,1-4H3
InChIKeyKJUUITYHOSRLDB-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.81
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-[3-(2-bromo-4-methylphenoxy)propyl]cyclopentanamine
CID 62598188
N-[3-(2-tert-butylphenoxy)propyl]cyclohexanamine
CID 63506870
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
CID 2866024
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
N-[4-(2,5-dimethylphenoxy)butyl]cyclopropanamine
CID 62454096
N-[5-(2-tert-butylphenoxy)pentyl]cyclopropanamine
CID 62451843
N-[2-(2-chloro-4-methylphenoxy)ethyl]cyclopropanamine
CID 62671091
N-[2-(2-fluoro-5-methylphenoxy)ethyl]cyclopentanamine
CID 64854315
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cycloheptanamine
CID 62571722
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-2-ethoxyethanamine
CID 62573018
2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-N-methylcyclopentan-1-amine
CID 79576149

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine?
The IUPAC name of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine (CID 29016012) is N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine is Cc1ccc(OCCCNC2CC2)c(C(C)(C)C)c1.
What is the InChIKey of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine?
The InChIKey is KJUUITYHOSRLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13-6-9-16(15(12-13)17(2,3)4)19-11-5-10-18-14-7-8-14/h6,9,12,14,18H,5,7-8,10-11H2,1-4H3.
What are the key properties of N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine?
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine has a molecular weight of 261.41 g/mol, XLogP of 3.81, 6 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-methylphenoxy)propyl]cyclopropanamine is sourced from PubChem (CID 29016012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).