N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine

C18H40N2 — CID 87165727

IUPACN,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine
SMILESCC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3
InChIKeyMORNPDNVUROSRS-UHFFFAOYSA-N
MW284.53 g/mol
LogP4.60
Rot. Bonds9

About N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine

N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine (PubChem CID 87165727) has the molecular formula C18H40N2 and a molecular weight of 284.53 g/mol. Its IUPAC name is N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine
PubChem CID87165727
Molecular FormulaC18H40N2
Molecular Weight284.53 g/mol
Exact Mass284.32
IUPAC NameN,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine
SMILESCC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3
InChIKeyMORNPDNVUROSRS-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 54.60
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 N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine (CID 87165727) is N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine is CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine?
The InChIKey is MORNPDNVUROSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3.
What are the key properties of N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine?
N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine has a molecular weight of 284.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 87165727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).