N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine

C18H31NO2 — CID 2297128

IUPACN-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO2/c1-15-14-16(18(2,3)4)8-9-17(15)21-13-7-11-19-10-6-12-20-5/h8-9,14,19H,6-7,10-13H2,1-5H3
InChIKeySBSWHEHEPUSNND-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.69
Rot. Bonds9

About N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine

N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine (PubChem CID 2297128) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
PubChem CID2297128
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO2/c1-15-14-16(18(2,3)4)8-9-17(15)21-13-7-11-19-10-6-12-20-5/h8-9,14,19H,6-7,10-13H2,1-5H3
InChIKeySBSWHEHEPUSNND-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
2-(4-tert-butyl-2-methylphenoxy)-N-(furan-3-ylmethyl)ethanamine
CID 62598772
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
6-(4-tert-butyl-2-methylphenoxy)-N-methylhexan-2-amine
CID 63500535

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine (CID 2297128) is N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine is COCCCNCCCOc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The InChIKey is SBSWHEHEPUSNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-15-14-16(18(2,3)4)8-9-17(15)21-13-7-11-19-10-6-12-20-5/h8-9,14,19H,6-7,10-13H2,1-5H3.
What are the key properties of N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine?
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).