3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine

C12H28N2O — CID 89269693

IUPAC3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine
SMILESCCC(C)(CCN)COCC(C)CCN
InChIInChI=1S/C12H28N2O/c1-4-12(3,6-8-14)10-15-9-11(2)5-7-13/h11H,4-10,13-14H2,1-3H3
InChIKeyCSJWCKGQAZUZSW-UHFFFAOYSA-N
MW216.37 g/mol
LogP1.75
Rot. Bonds9

About 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine

3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine (PubChem CID 89269693) has the molecular formula C12H28N2O and a molecular weight of 216.37 g/mol. Its IUPAC name is 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine.

Molecular Properties

Compound Name3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine
PubChem CID89269693
Molecular FormulaC12H28N2O
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC Name3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine
SMILESCCC(C)(CCN)COCC(C)CCN
InChIInChI=1S/C12H28N2O/c1-4-12(3,6-8-14)10-15-9-11(2)5-7-13/h11H,4-10,13-14H2,1-3H3
InChIKeyCSJWCKGQAZUZSW-UHFFFAOYSA-N
XLogP1.75
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine?
The IUPAC name of 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine (CID 89269693) is 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine.
What is the SMILES notation for 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine?
The canonical SMILES for 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine is CCC(C)(CCN)COCC(C)CCN.
What is the InChIKey of 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine?
The InChIKey is CSJWCKGQAZUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O/c1-4-12(3,6-8-14)10-15-9-11(2)5-7-13/h11H,4-10,13-14H2,1-3H3.
What are the key properties of 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine?
3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine has a molecular weight of 216.37 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methylbutoxy)methyl]-3-methylpentan-1-amine is sourced from PubChem (CID 89269693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).