N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine

C21H37NO2 — CID 54805292

IUPACN-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OC(C)CC)cc1OC(C)CC
InChIInChI=1S/C21H37NO2/c1-6-9-10-11-14-22-16-19-12-13-20(23-17(4)7-2)15-21(19)24-18(5)8-3/h12-13,15,17-18,22H,6-11,14,16H2,1-5H3
InChIKeyZCZAZFHYTZDLHU-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.71
Rot. Bonds13

About N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine

N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine (PubChem CID 54805292) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine
PubChem CID54805292
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC NameN-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OC(C)CC)cc1OC(C)CC
InChIInChI=1S/C21H37NO2/c1-6-9-10-11-14-22-16-19-12-13-20(23-17(4)7-2)15-21(19)24-18(5)8-3/h12-13,15,17-18,22H,6-11,14,16H2,1-5H3
InChIKeyZCZAZFHYTZDLHU-UHFFFAOYSA-N
XLogP5.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.71
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-[[2,4-di(butan-2-yloxy)phenyl]methyl]butan-1-amine
CID 54804883
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[[2,4-di(propan-2-yloxy)phenyl]methyl]ethanamine
CID 54804735
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
N-[[2-[(2R)-butan-2-yl]oxyphenyl]methyl]ethanamine
CID 92983672
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine
CID 132649786

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine (CID 54805292) is N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine is CCCCCCNCc1ccc(OC(C)CC)cc1OC(C)CC.
What is the InChIKey of N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine?
The InChIKey is ZCZAZFHYTZDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-6-9-10-11-14-22-16-19-12-13-20(23-17(4)7-2)15-21(19)24-18(5)8-3/h12-13,15,17-18,22H,6-11,14,16H2,1-5H3.
What are the key properties of N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine?
N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine has a molecular weight of 335.53 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 54805292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).