N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine

C19H33NO — CID 106456722

IUPACN-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)Cc1ccccc1C
InChIInChI=1S/C19H33NO/c1-6-12-21-13-11-17(15-20-19(3,4)5)14-18-10-8-7-9-16(18)2/h7-10,17,20H,6,11-15H2,1-5H3
InChIKeyXTKDGPOLCFNKHV-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.36
Rot. Bonds9

About N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine

N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine (PubChem CID 106456722) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
PubChem CID106456722
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC NameN-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)Cc1ccccc1C
InChIInChI=1S/C19H33NO/c1-6-12-21-13-11-17(15-20-19(3,4)5)14-18-10-8-7-9-16(18)2/h7-10,17,20H,6,11-15H2,1-5H3
InChIKeyXTKDGPOLCFNKHV-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.36
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-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
CID 106456746
N-tert-butyl-2-(methoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984387
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 62515455
N-tert-butyl-4-methyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 55196404
N-ethyl-4-(3-methoxypropoxy)-2-[(2-methylphenyl)methyl]butan-1-amine
CID 103183382
2-[(2-fluorophenyl)methyl]-N-methyl-4-propoxybutan-1-amine
CID 106456725
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
N-ethyl-2-[(2-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 62514748
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
CID 106457208
2-[(2-methylphenyl)methyl]-N-propan-2-yl-4-propan-2-yloxybutan-1-amine
CID 62516134
5-methoxy-2-[(2-methylphenyl)methyl]-N-propylpentan-1-amine
CID 55083208

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine (CID 106456722) is N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine is CCCOCCC(CNC(C)(C)C)Cc1ccccc1C.
What is the InChIKey of N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine?
The InChIKey is XTKDGPOLCFNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-6-12-21-13-11-17(15-20-19(3,4)5)14-18-10-8-7-9-16(18)2/h7-10,17,20H,6,11-15H2,1-5H3.
What are the key properties of N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine?
N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine is sourced from PubChem (CID 106456722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).