N,N-diethyl-3-[(octadecylamino)methyl]aniline

C29H54N2 — CID 132514065

IUPACN,N-diethyl-3-[(octadecylamino)methyl]aniline
SMILESCCCCCCCCCCCCCCCCCCNCc1cccc(N(CC)CC)c1
InChIInChI=1S/C29H54N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27-28-23-22-24-29(26-28)31(5-2)6-3/h22-24,26,30H,4-21,25,27H2,1-3H3
InChIKeyVQORHTLUXGNIRU-UHFFFAOYSA-N
MW430.77 g/mol
LogP8.88
Rot. Bonds22

About N,N-diethyl-3-[(octadecylamino)methyl]aniline

N,N-diethyl-3-[(octadecylamino)methyl]aniline (PubChem CID 132514065) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is N,N-diethyl-3-[(octadecylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-3-[(octadecylamino)methyl]aniline
PubChem CID132514065
Molecular FormulaC29H54N2
Molecular Weight430.77 g/mol
Exact Mass430.43
IUPAC NameN,N-diethyl-3-[(octadecylamino)methyl]aniline
SMILESCCCCCCCCCCCCCCCCCCNCc1cccc(N(CC)CC)c1
InChIInChI=1S/C29H54N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27-28-23-22-24-29(26-28)31(5-2)6-3/h22-24,26,30H,4-21,25,27H2,1-3H3
InChIKeyVQORHTLUXGNIRU-UHFFFAOYSA-N
XLogP8.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 58.88
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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Related Compounds

N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
3-[(heptylamino)methyl]benzenesulfonamide
CID 60859949
3-[(octylamino)methyl]benzenesulfonamide
CID 60860115
N'-ethyl-N-heptyl-N'-phenylethane-1,2-diamine
CID 54806414
N,N-diethyl-3-[2-(methylamino)ethyl]aniline
CID 96768537

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(octadecylamino)methyl]aniline?
The IUPAC name of N,N-diethyl-3-[(octadecylamino)methyl]aniline (CID 132514065) is N,N-diethyl-3-[(octadecylamino)methyl]aniline.
What is the SMILES notation for N,N-diethyl-3-[(octadecylamino)methyl]aniline?
The canonical SMILES for N,N-diethyl-3-[(octadecylamino)methyl]aniline is CCCCCCCCCCCCCCCCCCNCc1cccc(N(CC)CC)c1.
What is the InChIKey of N,N-diethyl-3-[(octadecylamino)methyl]aniline?
The InChIKey is VQORHTLUXGNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-27-28-23-22-24-29(26-28)31(5-2)6-3/h22-24,26,30H,4-21,25,27H2,1-3H3.
What are the key properties of N,N-diethyl-3-[(octadecylamino)methyl]aniline?
N,N-diethyl-3-[(octadecylamino)methyl]aniline has a molecular weight of 430.77 g/mol, XLogP of 8.88, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(octadecylamino)methyl]aniline is sourced from PubChem (CID 132514065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).