N,N-diethyl-2-heptadecylaniline

C27H49N — CID 175210337

IUPACN,N-diethyl-2-heptadecylaniline
SMILESCCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC
InChIInChI=1S/C27H49N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(5-2)6-3/h21-22,24-25H,4-20,23H2,1-3H3
InChIKeyICVUPBFNSPDXPS-UHFFFAOYSA-N
MW387.70 g/mol
LogP8.95
Rot. Bonds19

About N,N-diethyl-2-heptadecylaniline

N,N-diethyl-2-heptadecylaniline (PubChem CID 175210337) has the molecular formula C27H49N and a molecular weight of 387.70 g/mol. Its IUPAC name is N,N-diethyl-2-heptadecylaniline.

Molecular Properties

Compound NameN,N-diethyl-2-heptadecylaniline
PubChem CID175210337
Molecular FormulaC27H49N
Molecular Weight387.70 g/mol
Exact Mass387.39
IUPAC NameN,N-diethyl-2-heptadecylaniline
SMILESCCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC
InChIInChI=1S/C27H49N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(5-2)6-3/h21-22,24-25H,4-20,23H2,1-3H3
InChIKeyICVUPBFNSPDXPS-UHFFFAOYSA-N
XLogP8.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
2-heptyl-N,N-dimethylaniline
CID 69464807
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-heptadecylaniline?
The IUPAC name of N,N-diethyl-2-heptadecylaniline (CID 175210337) is N,N-diethyl-2-heptadecylaniline.
What is the SMILES notation for N,N-diethyl-2-heptadecylaniline?
The canonical SMILES for N,N-diethyl-2-heptadecylaniline is CCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC.
What is the InChIKey of N,N-diethyl-2-heptadecylaniline?
The InChIKey is ICVUPBFNSPDXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(5-2)6-3/h21-22,24-25H,4-20,23H2,1-3H3.
What are the key properties of N,N-diethyl-2-heptadecylaniline?
N,N-diethyl-2-heptadecylaniline has a molecular weight of 387.70 g/mol, XLogP of 8.95, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-heptadecylaniline is sourced from PubChem (CID 175210337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).