2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one

C14H29NO2 — CID 167018101

IUPAC2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one
SMILESCC(C)CCOC(C)(N)CC(=O)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-11(2)7-8-17-14(6,15)10-12(16)9-13(3,4)5/h11H,7-10,15H2,1-6H3
InChIKeyAPXMVKMPJZEBHI-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.12
Rot. Bonds7

About 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one

2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one (PubChem CID 167018101) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one.

Molecular Properties

Compound Name2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one
PubChem CID167018101
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one
SMILESCC(C)CCOC(C)(N)CC(=O)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-11(2)7-8-17-14(6,15)10-12(16)9-13(3,4)5/h11H,7-10,15H2,1-6H3
InChIKeyAPXMVKMPJZEBHI-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutoxy)butan-2-amine
CID 176953255
propanamide;2,2,4-trimethyl-4-(3-methylbutoxy)pentane
CID 167513215
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
2-methyl-2-(3-methylbutoxy)-N-propan-2-ylpropanamide
CID 155301439
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
CID 164884967
2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
CID 171804821
3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one?
The IUPAC name of 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one (CID 167018101) is 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one.
What is the SMILES notation for 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one?
The canonical SMILES for 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one is CC(C)CCOC(C)(N)CC(=O)CC(C)(C)C.
What is the InChIKey of 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one?
The InChIKey is APXMVKMPJZEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-11(2)7-8-17-14(6,15)10-12(16)9-13(3,4)5/h11H,7-10,15H2,1-6H3.
What are the key properties of 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one?
2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one has a molecular weight of 243.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-dimethyl-2-(3-methylbutoxy)heptan-4-one is sourced from PubChem (CID 167018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).