N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine

C17H29NO — CID 79416931

IUPACN-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
SMILESCNCC(CCOCCC(C)C)c1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-14(2)8-10-19-11-9-17(13-18-4)16-7-5-6-15(3)12-16/h5-7,12,14,17-18H,8-11,13H2,1-4H3
InChIKeyGERNUUHLFYSNLU-UHFFFAOYSA-N
MW263.43 g/mol
LogP3.75
Rot. Bonds9

About N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine

N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine (PubChem CID 79416931) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
PubChem CID79416931
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC NameN-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
SMILESCNCC(CCOCCC(C)C)c1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-14(2)8-10-19-11-9-17(13-18-4)16-7-5-6-15(3)12-16/h5-7,12,14,17-18H,8-11,13H2,1-4H3
InChIKeyGERNUUHLFYSNLU-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.75
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-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79416655
N-ethyl-4-(2-methoxyethoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416737
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360285
N,5,5-trimethyl-2-(3-methylphenyl)hexan-1-amine
CID 79417284
N-ethyl-3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-amine
CID 55095072
N-methyl-4-(3-methylbutoxy)-2-(2-methylphenyl)butan-1-amine
CID 79421011
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79430248
2-(3-fluorophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79432439
2-(3-chlorophenyl)-4-ethoxy-N-methylbutan-1-amine
CID 79442885
N-[4-(2-methoxyethoxy)-2-(3-methylphenyl)butyl]cyclopropanamine
CID 79417115

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine?
The IUPAC name of N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine (CID 79416931) is N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine?
The canonical SMILES for N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine is CNCC(CCOCCC(C)C)c1cccc(C)c1.
What is the InChIKey of N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine?
The InChIKey is GERNUUHLFYSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-14(2)8-10-19-11-9-17(13-18-4)16-7-5-6-15(3)12-16/h5-7,12,14,17-18H,8-11,13H2,1-4H3.
What are the key properties of N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine?
N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine has a molecular weight of 263.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine is sourced from PubChem (CID 79416931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).