4,4-dibutoxybutan-1-amine

C12H27NO2 — CID 173191974

IUPAC4,4-dibutoxybutan-1-amine
SMILESCCCCOC(CCCN)OCCCC
InChIInChI=1S/C12H27NO2/c1-3-5-10-14-12(8-7-9-13)15-11-6-4-2/h12H,3-11,13H2,1-2H3
InChIKeyQSWQQVHFQVJCAN-UHFFFAOYSA-N
MW217.35 g/mol
LogP2.68
Rot. Bonds11

About 4,4-dibutoxybutan-1-amine

4,4-dibutoxybutan-1-amine (PubChem CID 173191974) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 4,4-dibutoxybutan-1-amine.

Molecular Properties

Compound Name4,4-dibutoxybutan-1-amine
PubChem CID173191974
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name4,4-dibutoxybutan-1-amine
SMILESCCCCOC(CCCN)OCCCC
InChIInChI=1S/C12H27NO2/c1-3-5-10-14-12(8-7-9-13)15-11-6-4-2/h12H,3-11,13H2,1-2H3
InChIKeyQSWQQVHFQVJCAN-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
1,1,4,4-tetrabutoxybutane
CID 139887225
1,1-dibutoxyoctane
CID 54557001
4,4-dibutoxybutyl-[4-(4,4-dibutoxybutylsilyl)butyl]silane
CID 123229038
4-methoxy-4-propoxybutan-1-amine
CID 173191706
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
CID 89350423
CID 89350423
1-pentoxybutane-1,4-diamine
CID 141071878
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
butyl 7,7-dibutoxyheptanoate
CID 545414
6-methyl-1,1-dioctoxyheptane
CID 171428766

Frequently Asked Questions

What is the IUPAC name of 4,4-dibutoxybutan-1-amine?
The IUPAC name of 4,4-dibutoxybutan-1-amine (CID 173191974) is 4,4-dibutoxybutan-1-amine.
What is the SMILES notation for 4,4-dibutoxybutan-1-amine?
The canonical SMILES for 4,4-dibutoxybutan-1-amine is CCCCOC(CCCN)OCCCC.
What is the InChIKey of 4,4-dibutoxybutan-1-amine?
The InChIKey is QSWQQVHFQVJCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-3-5-10-14-12(8-7-9-13)15-11-6-4-2/h12H,3-11,13H2,1-2H3.
What are the key properties of 4,4-dibutoxybutan-1-amine?
4,4-dibutoxybutan-1-amine has a molecular weight of 217.35 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutoxybutan-1-amine is sourced from PubChem (CID 173191974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).