4-(hexadecoxymethyl)benzene-1,3-diamine

C23H42N2O — CID 139899146

IUPAC4-(hexadecoxymethyl)benzene-1,3-diamine
SMILESCCCCCCCCCCCCCCCCOCc1ccc(N)cc1N
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20-21-16-17-22(24)19-23(21)25/h16-17,19H,2-15,18,20,24-25H2,1H3
InChIKeyNTWGUKBSQDDGRQ-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.85
Rot. Bonds17

About 4-(hexadecoxymethyl)benzene-1,3-diamine

4-(hexadecoxymethyl)benzene-1,3-diamine (PubChem CID 139899146) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 4-(hexadecoxymethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(hexadecoxymethyl)benzene-1,3-diamine
PubChem CID139899146
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name4-(hexadecoxymethyl)benzene-1,3-diamine
SMILESCCCCCCCCCCCCCCCCOCc1ccc(N)cc1N
InChIInChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20-21-16-17-22(24)19-23(21)25/h16-17,19H,2-15,18,20,24-25H2,1H3
InChIKeyNTWGUKBSQDDGRQ-UHFFFAOYSA-N
XLogP6.85
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
5-fluoro-2-(hexoxymethyl)aniline
CID 64768637
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
3-amino-4-(heptoxymethyl)benzamide
CID 43376790
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
3-(heptoxymethyl)quinolin-2-amine
CID 62194119
4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
CID 58788083
4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
CID 150528199
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646

Frequently Asked Questions

What is the IUPAC name of 4-(hexadecoxymethyl)benzene-1,3-diamine?
The IUPAC name of 4-(hexadecoxymethyl)benzene-1,3-diamine (CID 139899146) is 4-(hexadecoxymethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-(hexadecoxymethyl)benzene-1,3-diamine?
The canonical SMILES for 4-(hexadecoxymethyl)benzene-1,3-diamine is CCCCCCCCCCCCCCCCOCc1ccc(N)cc1N.
What is the InChIKey of 4-(hexadecoxymethyl)benzene-1,3-diamine?
The InChIKey is NTWGUKBSQDDGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20-21-16-17-22(24)19-23(21)25/h16-17,19H,2-15,18,20,24-25H2,1H3.
What are the key properties of 4-(hexadecoxymethyl)benzene-1,3-diamine?
4-(hexadecoxymethyl)benzene-1,3-diamine has a molecular weight of 362.60 g/mol, XLogP of 6.85, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecoxymethyl)benzene-1,3-diamine is sourced from PubChem (CID 139899146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).