N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine

C18H31NO — CID 2934783

IUPACN-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine
SMILESCCC(C)NCCCCOc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C18H31NO/c1-6-16(5)19-9-7-8-10-20-18-12-15(4)11-17(13-18)14(2)3/h11-14,16,19H,6-10H2,1-5H3
InChIKeyOCLXWBHRPPKNPW-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.67
Rot. Bonds9

About N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine

N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine (PubChem CID 2934783) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine
PubChem CID2934783
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine
SMILESCCC(C)NCCCCOc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C18H31NO/c1-6-16(5)19-9-7-8-10-20-18-12-15(4)11-17(13-18)14(2)3/h11-14,16,19H,6-10H2,1-5H3
InChIKeyOCLXWBHRPPKNPW-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine?
The IUPAC name of N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine (CID 2934783) is N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine.
What is the SMILES notation for N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine?
The canonical SMILES for N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine is CCC(C)NCCCCOc1cc(C)cc(C(C)C)c1.
What is the InChIKey of N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine?
The InChIKey is OCLXWBHRPPKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-16(5)19-9-7-8-10-20-18-12-15(4)11-17(13-18)14(2)3/h11-14,16,19H,6-10H2,1-5H3.
What are the key properties of N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine?
N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(3-methyl-5-propan-2-ylphenoxy)butan-1-amine is sourced from PubChem (CID 2934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).