(1-dodecylazepan-2-yl)methanamine

C19H40N2 — CID 116640397

IUPAC(1-dodecylazepan-2-yl)methanamine
SMILESCCCCCCCCCCCCN1CCCCCC1CN
InChIInChI=1S/C19H40N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-19(21)18-20/h19H,2-18,20H2,1H3
InChIKeyFIFXMMCVLSBDBZ-UHFFFAOYSA-N
MW296.54 g/mol
LogP5.11
Rot. Bonds12

About (1-dodecylazepan-2-yl)methanamine

(1-dodecylazepan-2-yl)methanamine (PubChem CID 116640397) has the molecular formula C19H40N2 and a molecular weight of 296.54 g/mol. Its IUPAC name is (1-dodecylazepan-2-yl)methanamine.

Molecular Properties

Compound Name(1-dodecylazepan-2-yl)methanamine
PubChem CID116640397
Molecular FormulaC19H40N2
Molecular Weight296.54 g/mol
Exact Mass296.32
IUPAC Name(1-dodecylazepan-2-yl)methanamine
SMILESCCCCCCCCCCCCN1CCCCCC1CN
InChIInChI=1S/C19H40N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-19(21)18-20/h19H,2-18,20H2,1H3
InChIKeyFIFXMMCVLSBDBZ-UHFFFAOYSA-N
XLogP5.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 55.11
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

(1-dodecylpiperidin-2-yl)methanamine
CID 63405140
(1-nonylpyrrolidin-2-yl)methanamine
CID 19780174
(1-butylazepan-2-yl)methanamine
CID 116640391
2-(1-hexylpiperidin-2-yl)ethanamine
CID 63759699
1-dodecyl-2-ethylpiperidine
CID 171569899
2-ethyl-1-nonylpiperidine;hydrofluoride
CID 175849535
2-butyl-1-hexylpiperidine
CID 171569565
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
2-butyl-1-hexylpiperidine;hydrofluoride
CID 175874869
4-[2-(aminomethyl)azepan-1-yl]butan-1-ol
CID 116640497
2-(bromomethyl)-1-heptylpiperidine
CID 80673779
1-pentyl-2-propylpiperidine
CID 54429991

Frequently Asked Questions

What is the IUPAC name of (1-dodecylazepan-2-yl)methanamine?
The IUPAC name of (1-dodecylazepan-2-yl)methanamine (CID 116640397) is (1-dodecylazepan-2-yl)methanamine.
What is the SMILES notation for (1-dodecylazepan-2-yl)methanamine?
The canonical SMILES for (1-dodecylazepan-2-yl)methanamine is CCCCCCCCCCCCN1CCCCCC1CN.
What is the InChIKey of (1-dodecylazepan-2-yl)methanamine?
The InChIKey is FIFXMMCVLSBDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-19(21)18-20/h19H,2-18,20H2,1H3.
What are the key properties of (1-dodecylazepan-2-yl)methanamine?
(1-dodecylazepan-2-yl)methanamine has a molecular weight of 296.54 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecylazepan-2-yl)methanamine is sourced from PubChem (CID 116640397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).