N-dodecyl-3-ethynylaniline

C20H31N — CID 63488242

IUPACN-dodecyl-3-ethynylaniline
SMILESC#Cc1cccc(NCCCCCCCCCCCC)c1
InChIInChI=1S/C20H31N/c1-3-5-6-7-8-9-10-11-12-13-17-21-20-16-14-15-19(4-2)18-20/h2,14-16,18,21H,3,5-13,17H2,1H3
InChIKeyPKXTVRZJCRPJJR-UHFFFAOYSA-N
MW285.48 g/mol
LogP6.00
Rot. Bonds12

About N-dodecyl-3-ethynylaniline

N-dodecyl-3-ethynylaniline (PubChem CID 63488242) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is N-dodecyl-3-ethynylaniline.

Molecular Properties

Compound NameN-dodecyl-3-ethynylaniline
PubChem CID63488242
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC NameN-dodecyl-3-ethynylaniline
SMILESC#Cc1cccc(NCCCCCCCCCCCC)c1
InChIInChI=1S/C20H31N/c1-3-5-6-7-8-9-10-11-12-13-17-21-20-16-14-15-19(4-2)18-20/h2,14-16,18,21H,3,5-13,17H2,1H3
InChIKeyPKXTVRZJCRPJJR-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-pentylaniline
CID 28564079
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
3-ethynyl-N-(4-phenylbutyl)aniline
CID 114333079
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
3-N-octadecylbenzene-1,3-diamine
CID 154090035
3-bromo-N-octylaniline
CID 43129310
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-3-ethynylaniline?
The IUPAC name of N-dodecyl-3-ethynylaniline (CID 63488242) is N-dodecyl-3-ethynylaniline.
What is the SMILES notation for N-dodecyl-3-ethynylaniline?
The canonical SMILES for N-dodecyl-3-ethynylaniline is C#Cc1cccc(NCCCCCCCCCCCC)c1.
What is the InChIKey of N-dodecyl-3-ethynylaniline?
The InChIKey is PKXTVRZJCRPJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-3-5-6-7-8-9-10-11-12-13-17-21-20-16-14-15-19(4-2)18-20/h2,14-16,18,21H,3,5-13,17H2,1H3.
What are the key properties of N-dodecyl-3-ethynylaniline?
N-dodecyl-3-ethynylaniline has a molecular weight of 285.48 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-ethynylaniline is sourced from PubChem (CID 63488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).