4-[5-(3-aminopropyl)dodecan-5-yl]aniline

C21H38N2 — CID 56995609

IUPAC4-[5-(3-aminopropyl)dodecan-5-yl]aniline
SMILESCCCCCCCC(CCCC)(CCCN)c1ccc(N)cc1
InChIInChI=1S/C21H38N2/c1-3-5-7-8-9-16-21(15-6-4-2,17-10-18-22)19-11-13-20(23)14-12-19/h11-14H,3-10,15-18,22-23H2,1-2H3
InChIKeyZWXKHICOIRLXFQ-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.80
Rot. Bonds13

About 4-[5-(3-aminopropyl)dodecan-5-yl]aniline

4-[5-(3-aminopropyl)dodecan-5-yl]aniline (PubChem CID 56995609) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 4-[5-(3-aminopropyl)dodecan-5-yl]aniline.

Molecular Properties

Compound Name4-[5-(3-aminopropyl)dodecan-5-yl]aniline
PubChem CID56995609
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name4-[5-(3-aminopropyl)dodecan-5-yl]aniline
SMILESCCCCCCCC(CCCC)(CCCN)c1ccc(N)cc1
InChIInChI=1S/C21H38N2/c1-3-5-7-8-9-16-21(15-6-4-2,17-10-18-22)19-11-13-20(23)14-12-19/h11-14H,3-10,15-18,22-23H2,1-2H3
InChIKeyZWXKHICOIRLXFQ-UHFFFAOYSA-N
XLogP5.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5-butylhexadecan-5-ylbenzene
CID 173084700
4-(1,1-dimethoxydecyl)aniline
CID 150019034
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline
CID 22316084
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]decan-2-yl]phenyl]methyl]aniline
CID 22315979
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
4-[4-[3-[4-(4-aminophenoxy)phenyl]decan-3-yl]phenoxy]aniline
CID 19913250
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]heptan-2-yl]phenyl]methyl]aniline
CID 22316079
benzene-1,4-diamine;dodecane-1,12-diamine
CID 159242261
5-(7-hexylhexadecan-7-yl)-2-[5-(7-hexylhexadecan-7-yl)-2-pyridinyl]pyridine
CID 151706629
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
4-(3-ethyl-4-methyl-3-phenyldecan-4-yl)aniline
CID 134331731

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopropyl)dodecan-5-yl]aniline?
The IUPAC name of 4-[5-(3-aminopropyl)dodecan-5-yl]aniline (CID 56995609) is 4-[5-(3-aminopropyl)dodecan-5-yl]aniline.
What is the SMILES notation for 4-[5-(3-aminopropyl)dodecan-5-yl]aniline?
The canonical SMILES for 4-[5-(3-aminopropyl)dodecan-5-yl]aniline is CCCCCCCC(CCCC)(CCCN)c1ccc(N)cc1.
What is the InChIKey of 4-[5-(3-aminopropyl)dodecan-5-yl]aniline?
The InChIKey is ZWXKHICOIRLXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-3-5-7-8-9-16-21(15-6-4-2,17-10-18-22)19-11-13-20(23)14-12-19/h11-14H,3-10,15-18,22-23H2,1-2H3.
What are the key properties of 4-[5-(3-aminopropyl)dodecan-5-yl]aniline?
4-[5-(3-aminopropyl)dodecan-5-yl]aniline has a molecular weight of 318.55 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopropyl)dodecan-5-yl]aniline is sourced from PubChem (CID 56995609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).