2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid

C17H34N2O2 — CID 88635384

IUPAC2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid
SMILESCCCCCCCCCCCCNCC1CN1CC(=O)O
InChIInChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-16-14-19(16)15-17(20)21/h16,18H,2-15H2,1H3,(H,20,21)
InChIKeyOCDUPQQMQKMIBW-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.27
Rot. Bonds15

About 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid

2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid (PubChem CID 88635384) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid
PubChem CID88635384
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid
SMILESCCCCCCCCCCCCNCC1CN1CC(=O)O
InChIInChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-16-14-19(16)15-17(20)21/h16,18H,2-15H2,1H3,(H,20,21)
InChIKeyOCDUPQQMQKMIBW-UHFFFAOYSA-N
XLogP3.27
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-[(1,4-dimethylpiperazin-2-yl)methyl]heptan-1-amine
CID 63899137
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810
1-[(2S)-2-[(hexylamino)methyl]-1,4-diazepan-1-yl]octan-1-one
CID 171579080

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid (CID 88635384) is 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid is CCCCCCCCCCCCNCC1CN1CC(=O)O.
What is the InChIKey of 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid?
The InChIKey is OCDUPQQMQKMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-16-14-19(16)15-17(20)21/h16,18H,2-15H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid?
2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid has a molecular weight of 298.47 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dodecylamino)methyl]aziridin-1-yl]acetic acid is sourced from PubChem (CID 88635384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).