3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine

C13H27NO — CID 115893014

IUPAC3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
SMILESCC(NCC1(C)CCOCC1)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-11(12(2,3)4)14-10-13(5)6-8-15-9-7-13/h11,14H,6-10H2,1-5H3
InChIKeyLEAWWBBYLKYIBW-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.83
Rot. Bonds3

About 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine

3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine (PubChem CID 115893014) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
PubChem CID115893014
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
SMILESCC(NCC1(C)CCOCC1)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-11(12(2,3)4)14-10-13(5)6-8-15-9-7-13/h11,14H,6-10H2,1-5H3
InChIKeyLEAWWBBYLKYIBW-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-N-[(1-methylcyclobutyl)methyl]butan-2-amine
CID 115892765
N-[(4-methyloxan-4-yl)methyl]heptan-4-amine
CID 115893009
1-cyclopentyl-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 115893016
2-[3-[(3,3-dimethylbutan-2-ylamino)methyl]oxolan-3-yl]ethanol
CID 115728891
3-[(4-methyloxan-4-yl)methylamino]butanamide
CID 115893031
N-[(4-methyloxan-4-yl)methyl]-1-phenylethanamine
CID 103742213
3-[(4-methyloxan-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104586350
2,2-dimethyl-N-[(4-methyloxan-4-yl)methyl]propanamide
CID 103742498
(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine
CID 97338709
3-amino-4,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]pentanamide
CID 114125228
1-(3,4-dimethylphenyl)-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 103903380
N-[(4-methyloxan-4-yl)methyl]-1-thiophen-3-ylethanamine
CID 115893048

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine (CID 115893014) is 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine is CC(NCC1(C)CCOCC1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine?
The InChIKey is LEAWWBBYLKYIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11(12(2,3)4)14-10-13(5)6-8-15-9-7-13/h11,14H,6-10H2,1-5H3.
What are the key properties of 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine?
3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine has a molecular weight of 213.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-methyloxan-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115893014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).