N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine

C17H29NO — CID 20829003

IUPACN-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine
SMILESCCC(C)N(CC)CCCCOc1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-5-16(4)18(6-2)12-7-8-13-19-17-11-9-10-15(3)14-17/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyVWIUMKJOQGXDHF-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.27
Rot. Bonds9

About N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine

N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine (PubChem CID 20829003) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine
PubChem CID20829003
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC NameN-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine
SMILESCCC(C)N(CC)CCCCOc1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-5-16(4)18(6-2)12-7-8-13-19-17-11-9-10-15(3)14-17/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyVWIUMKJOQGXDHF-UHFFFAOYSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[butan-2-yl(ethyl)amino]ethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 20828996
N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
CID 157424944
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine
CID 20728490
N-ethyl-6-phenoxy-N-propan-2-ylhexan-1-amine
CID 141046918
N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 62421824
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
4-(3-methylphenoxy)-N,N-bis(prop-2-enyl)butan-1-amine
CID 2267298
2-[2-(3-methylphenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691972

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine?
The IUPAC name of N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine (CID 20829003) is N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine.
What is the SMILES notation for N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine?
The canonical SMILES for N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine is CCC(C)N(CC)CCCCOc1cccc(C)c1.
What is the InChIKey of N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine?
The InChIKey is VWIUMKJOQGXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-5-16(4)18(6-2)12-7-8-13-19-17-11-9-10-15(3)14-17/h9-11,14,16H,5-8,12-13H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine?
N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine has a molecular weight of 263.43 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine is sourced from PubChem (CID 20829003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).