N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine

C16H26FNO — CID 107170796

IUPACN-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine
SMILESCc1ccc(OC(C)CCCNC(C)(C)C)cc1F
InChIInChI=1S/C16H26FNO/c1-12-8-9-14(11-15(12)17)19-13(2)7-6-10-18-16(3,4)5/h8-9,11,13,18H,6-7,10H2,1-5H3
InChIKeyQNIJGZKPNBQDHN-UHFFFAOYSA-N
MW267.39 g/mol
LogP4.07
Rot. Bonds6

About N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine

N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine (PubChem CID 107170796) has the molecular formula C16H26FNO and a molecular weight of 267.39 g/mol. Its IUPAC name is N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine
PubChem CID107170796
Molecular FormulaC16H26FNO
Molecular Weight267.39 g/mol
Exact Mass267.20
IUPAC NameN-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine
SMILESCc1ccc(OC(C)CCCNC(C)(C)C)cc1F
InChIInChI=1S/C16H26FNO/c1-12-8-9-14(11-15(12)17)19-13(2)7-6-10-18-16(3,4)5/h8-9,11,13,18H,6-7,10H2,1-5H3
InChIKeyQNIJGZKPNBQDHN-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine?
The IUPAC name of N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine (CID 107170796) is N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine?
The canonical SMILES for N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine is Cc1ccc(OC(C)CCCNC(C)(C)C)cc1F.
What is the InChIKey of N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine?
The InChIKey is QNIJGZKPNBQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO/c1-12-8-9-14(11-15(12)17)19-13(2)7-6-10-18-16(3,4)5/h8-9,11,13,18H,6-7,10H2,1-5H3.
What are the key properties of N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine?
N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine is sourced from PubChem (CID 107170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).