N-tert-butyl-N,5,5-trimethylhexan-1-amine

C13H29N — CID 13234810

IUPACN-tert-butyl-N,5,5-trimethylhexan-1-amine
SMILESCN(CCCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H29N/c1-12(2,3)10-8-9-11-14(7)13(4,5)6/h8-11H2,1-7H3
InChIKeySVYZSPOGXAVEQT-UHFFFAOYSA-N
MW199.38 g/mol
LogP3.93
Rot. Bonds4

About N-tert-butyl-N,5,5-trimethylhexan-1-amine

N-tert-butyl-N,5,5-trimethylhexan-1-amine (PubChem CID 13234810) has the molecular formula C13H29N and a molecular weight of 199.38 g/mol. Its IUPAC name is N-tert-butyl-N,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N,5,5-trimethylhexan-1-amine
PubChem CID13234810
Molecular FormulaC13H29N
Molecular Weight199.38 g/mol
Exact Mass199.23
IUPAC NameN-tert-butyl-N,5,5-trimethylhexan-1-amine
SMILESCN(CCCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H29N/c1-12(2,3)10-8-9-11-14(7)13(4,5)6/h8-11H2,1-7H3
InChIKeySVYZSPOGXAVEQT-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-N,5,5-trimethylhexan-1-amine?
The IUPAC name of N-tert-butyl-N,5,5-trimethylhexan-1-amine (CID 13234810) is N-tert-butyl-N,5,5-trimethylhexan-1-amine.
What is the SMILES notation for N-tert-butyl-N,5,5-trimethylhexan-1-amine?
The canonical SMILES for N-tert-butyl-N,5,5-trimethylhexan-1-amine is CN(CCCCC(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N,5,5-trimethylhexan-1-amine?
The InChIKey is SVYZSPOGXAVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N/c1-12(2,3)10-8-9-11-14(7)13(4,5)6/h8-11H2,1-7H3.
What are the key properties of N-tert-butyl-N,5,5-trimethylhexan-1-amine?
N-tert-butyl-N,5,5-trimethylhexan-1-amine has a molecular weight of 199.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 13234810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).