N-butyl-2-methylundecan-3-amine

C16H35N — CID 54414927

IUPACN-butyl-2-methylundecan-3-amine
SMILESCCCCCCCCC(NCCCC)C(C)C
InChIInChI=1S/C16H35N/c1-5-7-9-10-11-12-13-16(15(3)4)17-14-8-6-2/h15-17H,5-14H2,1-4H3
InChIKeyVWSVBVDHXHCTSP-UHFFFAOYSA-N
MW241.46 g/mol
LogP5.15
Rot. Bonds12

About N-butyl-2-methylundecan-3-amine

N-butyl-2-methylundecan-3-amine (PubChem CID 54414927) has the molecular formula C16H35N and a molecular weight of 241.46 g/mol. Its IUPAC name is N-butyl-2-methylundecan-3-amine.

Molecular Properties

Compound NameN-butyl-2-methylundecan-3-amine
PubChem CID54414927
Molecular FormulaC16H35N
Molecular Weight241.46 g/mol
Exact Mass241.28
IUPAC NameN-butyl-2-methylundecan-3-amine
SMILESCCCCCCCCC(NCCCC)C(C)C
InChIInChI=1S/C16H35N/c1-5-7-9-10-11-12-13-16(15(3)4)17-14-8-6-2/h15-17H,5-14H2,1-4H3
InChIKeyVWSVBVDHXHCTSP-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
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-methylundecan-3-amine?
The IUPAC name of N-butyl-2-methylundecan-3-amine (CID 54414927) is N-butyl-2-methylundecan-3-amine.
What is the SMILES notation for N-butyl-2-methylundecan-3-amine?
The canonical SMILES for N-butyl-2-methylundecan-3-amine is CCCCCCCCC(NCCCC)C(C)C.
What is the InChIKey of N-butyl-2-methylundecan-3-amine?
The InChIKey is VWSVBVDHXHCTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N/c1-5-7-9-10-11-12-13-16(15(3)4)17-14-8-6-2/h15-17H,5-14H2,1-4H3.
What are the key properties of N-butyl-2-methylundecan-3-amine?
N-butyl-2-methylundecan-3-amine has a molecular weight of 241.46 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylundecan-3-amine is sourced from PubChem (CID 54414927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).