2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide

C37H77N3O2 — CID 167585421

IUPAC2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
SMILESC=C(C(C)C)N(C)CC(C)C.C=C(CCC(C)C)C(C)C.CC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C
InChIInChI=1S/C10H21N.C10H20.C9H19NO.C8H17NO/c1-8(2)7-11(6)10(5)9(3)4;1-8(2)6-7-10(5)9(3)4;1-7(2)6-9(11)10(5)8(3)4;1-6(2)5-8(10)9-7(3)4/h8-9H,5,7H2,1-4,6H3;8-9H,5-7H2,1-4H3;7-8H,6H2,1-5H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyHSTNVKLXAHFYMK-UHFFFAOYSA-N
MW596.04 g/mol
LogP9.84
Rot. Bonds14

About 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide

2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide (PubChem CID 167585421) has the molecular formula C37H77N3O2 and a molecular weight of 596.04 g/mol. Its IUPAC name is 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
PubChem CID167585421
Molecular FormulaC37H77N3O2
Molecular Weight596.04 g/mol
Exact Mass595.60
IUPAC Name2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
SMILESC=C(C(C)C)N(C)CC(C)C.C=C(CCC(C)C)C(C)C.CC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C
InChIInChI=1S/C10H21N.C10H20.C9H19NO.C8H17NO/c1-8(2)7-11(6)10(5)9(3)4;1-8(2)6-7-10(5)9(3)4;1-7(2)6-9(11)10(5)8(3)4;1-6(2)5-8(10)9-7(3)4/h8-9H,5,7H2,1-4,6H3;8-9H,5-7H2,1-4H3;7-8H,6H2,1-5H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyHSTNVKLXAHFYMK-UHFFFAOYSA-N
XLogP9.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide (CID 167585421) is 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide is C=C(C(C)C)N(C)CC(C)C.C=C(CCC(C)C)C(C)C.CC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C.
What is the InChIKey of 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The InChIKey is HSTNVKLXAHFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C10H20.C9H19NO.C8H17NO/c1-8(2)7-11(6)10(5)9(3)4;1-8(2)6-7-10(5)9(3)4;1-7(2)6-9(11)10(5)8(3)4;1-6(2)5-8(10)9-7(3)4/h8-9H,5,7H2,1-4,6H3;8-9H,5-7H2,1-4H3;7-8H,6H2,1-5H3;6-7H,5H2,1-4H3,(H,9,10).
What are the key properties of 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide has a molecular weight of 596.04 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-methylideneheptane;N,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 167585421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).