(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol

C14H31NO — CID 54045200

IUPAC(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol
SMILESCC(C)C[C@H](N)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H31NO/c1-10(2)9-11(15)14(16,12(3,4)5)13(6,7)8/h10-11,16H,9,15H2,1-8H3/t11-/m0/s1
InChIKeyLPBKURKFEDXNRB-NSHDSACASA-N
MW229.41 g/mol
LogP3.18
Rot. Bonds3

About (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol

(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol (PubChem CID 54045200) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol.

Molecular Properties

Compound Name(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol
PubChem CID54045200
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol
SMILESCC(C)C[C@H](N)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H31NO/c1-10(2)9-11(15)14(16,12(3,4)5)13(6,7)8/h10-11,16H,9,15H2,1-8H3/t11-/m0/s1
InChIKeyLPBKURKFEDXNRB-NSHDSACASA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2,2,5-trimethylhexan-3-amine
CID 93312693
2,5,5-trimethylheptan-4-amine
CID 115782662
3-N,3-N,3,6-tetramethylheptane-3,4-diamine
CID 79063853
2,2,4,6-tetramethylheptan-3-ol
CID 89214446
(2R)-2-amino-4-methyl-1,1-bis(2-methylphenyl)pentan-1-ol
CID 22084889
2,4,6,8,10-pentamethylundecan-6-ol
CID 134857682
(4S,6R)-4,6-diamino-2,8-dimethylnonan-5-ol
CID 10512329
3-amino-2-methyl-5-methylsulfanylhexan-2-ol
CID 134285920
(2S)-2-amino-4-methylpentanoyl iodide
CID 126568368
2-amino-N-(2-hydroxy-2-methylpropyl)-4-methylpentanamide
CID 65107509
3-(1-amino-3-methylbutoxy)-2,3-dimethylbutan-2-ol;boric acid;hydrochloride
CID 175020502
2-amino-1,1-bis(5-tert-butyl-2-methoxyphenyl)-4-methylpentan-1-ol
CID 139698065

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol?
The IUPAC name of (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol (CID 54045200) is (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol.
What is the SMILES notation for (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol?
The canonical SMILES for (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol is CC(C)C[C@H](N)C(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol?
The InChIKey is LPBKURKFEDXNRB-NSHDSACASA-N. The full InChI is InChI=1S/C14H31NO/c1-10(2)9-11(15)14(16,12(3,4)5)13(6,7)8/h10-11,16H,9,15H2,1-8H3/t11-/m0/s1.
What are the key properties of (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol?
(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol has a molecular weight of 229.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol is sourced from PubChem (CID 54045200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).