butan-1-amine;4-(trimethoxymethyl)dodecane

C20H45NO3 — CID 159368257

IUPACbutan-1-amine;4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)C(OC)(OC)OC.CCCCN
InChIInChI=1S/C16H34O3.C4H11N/c1-6-8-9-10-11-12-14-15(13-7-2)16(17-3,18-4)19-5;1-2-3-4-5/h15H,6-14H2,1-5H3;2-5H2,1H3
InChIKeyLJKFHXLSWQGRBB-UHFFFAOYSA-N
MW347.58 g/mol
LogP5.49
Rot. Bonds15

About butan-1-amine;4-(trimethoxymethyl)dodecane

butan-1-amine;4-(trimethoxymethyl)dodecane (PubChem CID 159368257) has the molecular formula C20H45NO3 and a molecular weight of 347.58 g/mol. Its IUPAC name is butan-1-amine;4-(trimethoxymethyl)dodecane.

Molecular Properties

Compound Namebutan-1-amine;4-(trimethoxymethyl)dodecane
PubChem CID159368257
Molecular FormulaC20H45NO3
Molecular Weight347.58 g/mol
Exact Mass347.34
IUPAC Namebutan-1-amine;4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC)C(OC)(OC)OC.CCCCN
InChIInChI=1S/C16H34O3.C4H11N/c1-6-8-9-10-11-12-14-15(13-7-2)16(17-3,18-4)19-5;1-2-3-4-5/h15H,6-14H2,1-5H3;2-5H2,1H3
InChIKeyLJKFHXLSWQGRBB-UHFFFAOYSA-N
XLogP5.49
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
6-(trimethoxymethyl)tridecane
CID 151806345
N'-[4-(trimethoxymethyl)undecyl]ethane-1,2-diamine
CID 150981687
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
1-methylsulfanyl-4-(trimethoxymethyl)dodecane
CID 150283206
4-(1,1-dimethoxyethyl)dodecan-1-amine;1,1,1,2-tetramethoxydecane
CID 159305061
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931
1-sulfonyl-4-(trimethoxymethyl)dodecane
CID 151131414

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;4-(trimethoxymethyl)dodecane?
The IUPAC name of butan-1-amine;4-(trimethoxymethyl)dodecane (CID 159368257) is butan-1-amine;4-(trimethoxymethyl)dodecane.
What is the SMILES notation for butan-1-amine;4-(trimethoxymethyl)dodecane?
The canonical SMILES for butan-1-amine;4-(trimethoxymethyl)dodecane is CCCCCCCCC(CCC)C(OC)(OC)OC.CCCCN.
What is the InChIKey of butan-1-amine;4-(trimethoxymethyl)dodecane?
The InChIKey is LJKFHXLSWQGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3.C4H11N/c1-6-8-9-10-11-12-14-15(13-7-2)16(17-3,18-4)19-5;1-2-3-4-5/h15H,6-14H2,1-5H3;2-5H2,1H3.
What are the key properties of butan-1-amine;4-(trimethoxymethyl)dodecane?
butan-1-amine;4-(trimethoxymethyl)dodecane has a molecular weight of 347.58 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;4-(trimethoxymethyl)dodecane is sourced from PubChem (CID 159368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).