N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine

C16H27NO2 — CID 5058271

IUPACN,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine
SMILESC#CCOCOCC#CCN(CCCC)CCCC
InChIInChI=1S/C16H27NO2/c1-4-7-11-17(12-8-5-2)13-9-10-15-19-16-18-14-6-3/h3H,4-5,7-8,11-16H2,1-2H3
InChIKeyKLLJUTRQSGUSDV-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.52
Rot. Bonds11

About N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine

N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine (PubChem CID 5058271) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine
PubChem CID5058271
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine
SMILESC#CCOCOCC#CCN(CCCC)CCCC
InChIInChI=1S/C16H27NO2/c1-4-7-11-17(12-8-5-2)13-9-10-15-19-16-18-14-6-3/h3H,4-5,7-8,11-16H2,1-2H3
InChIKeyKLLJUTRQSGUSDV-UHFFFAOYSA-N
XLogP2.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-propyl-N-(2-prop-2-ynoxyethyl)butan-1-amine
CID 88915185
1-(prop-2-ynoxymethoxy)decane
CID 156529651
1-[2-(2-prop-2-ynoxyethoxy)ethoxy]undec-2-yne
CID 10517912
N-butyl-N-(4-methoxybut-2-ynoxymethyl)butan-1-amine
CID 3614344
N-butyl-N-[(dibutylamino)methoxymethoxymethyl]butan-1-amine
CID 87094699
N,N-diethylbutan-1-amine;N,N-diethylpropan-1-amine
CID 160933502
2-methyl-5-(prop-2-ynoxymethoxy)pent-3-yn-2-ol
CID 4670630
N-ethyl-N-propylbutan-1-amine;pentane
CID 143329949
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533
tetrakis(N,N-diethylbutan-1-amine);ethane;methane
CID 157434901
N-(2-bromoethyl)-N-propylbutan-1-amine
CID 80672792
O-[4-(diethylamino)but-2-ynyl]hydroxylamine
CID 11615329

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine?
The IUPAC name of N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine (CID 5058271) is N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine.
What is the SMILES notation for N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine?
The canonical SMILES for N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine is C#CCOCOCC#CCN(CCCC)CCCC.
What is the InChIKey of N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine?
The InChIKey is KLLJUTRQSGUSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-7-11-17(12-8-5-2)13-9-10-15-19-16-18-14-6-3/h3H,4-5,7-8,11-16H2,1-2H3.
What are the key properties of N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine?
N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine has a molecular weight of 265.40 g/mol, XLogP of 2.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-(prop-2-ynoxymethoxy)but-2-yn-1-amine is sourced from PubChem (CID 5058271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).