N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine

C17H37N — CID 170848139

IUPACN-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine
SMILESCCCCCN(CCCC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C17H37N/c1-8-10-12-14-18(13-11-9-2)17(6,7)15-16(3,4)5/h8-15H2,1-7H3
InChIKeyDIBWERUTGVTERO-UHFFFAOYSA-N
MW255.49 g/mol
LogP5.49
Rot. Bonds9

About N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine

N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine (PubChem CID 170848139) has the molecular formula C17H37N and a molecular weight of 255.49 g/mol. Its IUPAC name is N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine.

Molecular Properties

Compound NameN-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine
PubChem CID170848139
Molecular FormulaC17H37N
Molecular Weight255.49 g/mol
Exact Mass255.29
IUPAC NameN-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine
SMILESCCCCCN(CCCC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C17H37N/c1-8-10-12-14-18(13-11-9-2)17(6,7)15-16(3,4)5/h8-15H2,1-7H3
InChIKeyDIBWERUTGVTERO-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.49
LogP ≤ 55.49
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-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine?
The IUPAC name of N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine (CID 170848139) is N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine.
What is the SMILES notation for N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine?
The canonical SMILES for N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine is CCCCCN(CCCC)C(C)(C)CC(C)(C)C.
What is the InChIKey of N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine?
The InChIKey is DIBWERUTGVTERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N/c1-8-10-12-14-18(13-11-9-2)17(6,7)15-16(3,4)5/h8-15H2,1-7H3.
What are the key properties of N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine?
N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine has a molecular weight of 255.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4,4-trimethyl-N-pentylpentan-2-amine is sourced from PubChem (CID 170848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).