5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine

C16H34N2 — CID 137415695

IUPAC5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine
SMILESC=C(C)NCCCC(NC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C16H34N2/c1-12(2)16(7,8)15(18-14(5)6)10-9-11-17-13(3)4/h12,14-15,17-18H,3,9-11H2,1-2,4-8H3
InChIKeyNDTYBQICWSWPPU-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.94
Rot. Bonds9

About 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine

5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine (PubChem CID 137415695) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine.

Molecular Properties

Compound Name5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine
PubChem CID137415695
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine
SMILESC=C(C)NCCCC(NC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C16H34N2/c1-12(2)16(7,8)15(18-14(5)6)10-9-11-17-13(3)4/h12,14-15,17-18H,3,9-11H2,1-2,4-8H3
InChIKeyNDTYBQICWSWPPU-UHFFFAOYSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The IUPAC name of 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine (CID 137415695) is 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine.
What is the SMILES notation for 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The canonical SMILES for 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine is C=C(C)NCCCC(NC(C)C)C(C)(C)C(C)C.
What is the InChIKey of 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
The InChIKey is NDTYBQICWSWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-12(2)16(7,8)15(18-14(5)6)10-9-11-17-13(3)4/h12,14-15,17-18H,3,9-11H2,1-2,4-8H3.
What are the key properties of 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine?
5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine has a molecular weight of 254.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethyl-4-N-propan-2-yl-1-N-prop-1-en-2-ylheptane-1,4-diamine is sourced from PubChem (CID 137415695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).