N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine

C18H31NO — CID 63497364

IUPACN-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCCNC(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-14-12-15(2)16(3)17(13-14)20-11-9-7-8-10-19-18(4,5)6/h12-13,19H,7-11H2,1-6H3
InChIKeyDMYPHBCXJDIOSB-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.55
Rot. Bonds7

About N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine

N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine (PubChem CID 63497364) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
PubChem CID63497364
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCCNC(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-14-12-15(2)16(3)17(13-14)20-11-9-7-8-10-19-18(4,5)6/h12-13,19H,7-11H2,1-6H3
InChIKeyDMYPHBCXJDIOSB-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.55
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-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid
CID 2865538
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
CID 2250755
N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 29016141
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
N-tert-butyl-5-(4-chloro-3,5-dimethylphenoxy)pentan-1-amine
CID 63497724
tert-butyl-[2-(2,3,5-trimethylphenoxy)ethyl]azanium
CID 2262255
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
2-ethoxy-N-[2-(2,3,5-trimethylphenoxy)ethyl]ethanamine
CID 62598558
4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
CID 63516850

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine?
The IUPAC name of N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine (CID 63497364) is N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine.
What is the SMILES notation for N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine?
The canonical SMILES for N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine is Cc1cc(C)c(C)c(OCCCCCNC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine?
The InChIKey is DMYPHBCXJDIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14-12-15(2)16(3)17(13-14)20-11-9-7-8-10-19-18(4,5)6/h12-13,19H,7-11H2,1-6H3.
What are the key properties of N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine?
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine is sourced from PubChem (CID 63497364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).