N-(4-butoxybutyl)-2-methylbutane-1,4-diamine

C13H30N2O — CID 19938805

IUPACN-(4-butoxybutyl)-2-methylbutane-1,4-diamine
SMILESCCCCOCCCCNCC(C)CCN
InChIInChI=1S/C13H30N2O/c1-3-4-10-16-11-6-5-9-15-12-13(2)7-8-14/h13,15H,3-12,14H2,1-2H3
InChIKeyODNQCTYYPRTYFU-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.16
Rot. Bonds12

About N-(4-butoxybutyl)-2-methylbutane-1,4-diamine

N-(4-butoxybutyl)-2-methylbutane-1,4-diamine (PubChem CID 19938805) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is N-(4-butoxybutyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(4-butoxybutyl)-2-methylbutane-1,4-diamine
PubChem CID19938805
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC NameN-(4-butoxybutyl)-2-methylbutane-1,4-diamine
SMILESCCCCOCCCCNCC(C)CCN
InChIInChI=1S/C13H30N2O/c1-3-4-10-16-11-6-5-9-15-12-13(2)7-8-14/h13,15H,3-12,14H2,1-2H3
InChIKeyODNQCTYYPRTYFU-UHFFFAOYSA-N
XLogP2.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-butoxybutyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(4-butoxybutyl)-2-methylbutane-1,4-diamine (CID 19938805) is N-(4-butoxybutyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(4-butoxybutyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(4-butoxybutyl)-2-methylbutane-1,4-diamine is CCCCOCCCCNCC(C)CCN.
What is the InChIKey of N-(4-butoxybutyl)-2-methylbutane-1,4-diamine?
The InChIKey is ODNQCTYYPRTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O/c1-3-4-10-16-11-6-5-9-15-12-13(2)7-8-14/h13,15H,3-12,14H2,1-2H3.
What are the key properties of N-(4-butoxybutyl)-2-methylbutane-1,4-diamine?
N-(4-butoxybutyl)-2-methylbutane-1,4-diamine has a molecular weight of 230.40 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxybutyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 19938805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).