N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine

C21H37NO2 — CID 54805232

IUPACN-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCCCC)cc1OCCCC
InChIInChI=1S/C21H37NO2/c1-4-7-10-11-14-22-18-19-12-13-20(23-15-8-5-2)17-21(19)24-16-9-6-3/h12-13,17,22H,4-11,14-16,18H2,1-3H3
InChIKeyDJMXLUSQZHDJPW-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.71
Rot. Bonds15

About N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine

N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine (PubChem CID 54805232) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
PubChem CID54805232
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC NameN-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCCCC)cc1OCCCC
InChIInChI=1S/C21H37NO2/c1-4-7-10-11-14-22-18-19-12-13-20(23-15-8-5-2)17-21(19)24-16-9-6-3/h12-13,17,22H,4-11,14-16,18H2,1-3H3
InChIKeyDJMXLUSQZHDJPW-UHFFFAOYSA-N
XLogP5.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
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-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 54803885
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
CID 71604456
1-cyclopropyl-N-[(2,4-dibutoxyphenyl)methyl]methanamine
CID 54805012
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine (CID 54805232) is N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc(OCCCC)cc1OCCCC.
What is the InChIKey of N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine?
The InChIKey is DJMXLUSQZHDJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-7-10-11-14-22-18-19-12-13-20(23-15-8-5-2)17-21(19)24-16-9-6-3/h12-13,17,22H,4-11,14-16,18H2,1-3H3.
What are the key properties of N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine?
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine has a molecular weight of 335.53 g/mol, XLogP of 5.71, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 54805232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).