3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne

C18H37N — CID 176983840

IUPAC3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne
SMILESCC#CCCC(C)C.CCC(CCN(C)C)C(C)C
InChIInChI=1S/C10H23N.C8H14/c1-6-10(9(2)3)7-8-11(4)5;1-4-5-6-7-8(2)3/h9-10H,6-8H2,1-5H3;8H,6-7H2,1-3H3
InChIKeyBLTQDORTHJQIAQ-UHFFFAOYSA-N
MW267.50 g/mol
LogP5.07
Rot. Bonds7

About 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne

3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne (PubChem CID 176983840) has the molecular formula C18H37N and a molecular weight of 267.50 g/mol. Its IUPAC name is 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne.

Molecular Properties

Compound Name3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne
PubChem CID176983840
Molecular FormulaC18H37N
Molecular Weight267.50 g/mol
Exact Mass267.29
IUPAC Name3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne
SMILESCC#CCCC(C)C.CCC(CCN(C)C)C(C)C
InChIInChI=1S/C10H23N.C8H14/c1-6-10(9(2)3)7-8-11(4)5;1-4-5-6-7-8(2)3/h9-10H,6-8H2,1-5H3;8H,6-7H2,1-3H3
InChIKeyBLTQDORTHJQIAQ-UHFFFAOYSA-N
XLogP5.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne?
The IUPAC name of 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne (CID 176983840) is 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne.
What is the SMILES notation for 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne?
The canonical SMILES for 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne is CC#CCCC(C)C.CCC(CCN(C)C)C(C)C.
What is the InChIKey of 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne?
The InChIKey is BLTQDORTHJQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C8H14/c1-6-10(9(2)3)7-8-11(4)5;1-4-5-6-7-8(2)3/h9-10H,6-8H2,1-5H3;8H,6-7H2,1-3H3.
What are the key properties of 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne?
3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne has a molecular weight of 267.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,N,4-trimethylpentan-1-amine;6-methylhept-2-yne is sourced from PubChem (CID 176983840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).