(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide

C14H30N2O2 — CID 114150065

IUPAC(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(C)(C)CCO
InChIInChI=1S/C14H30N2O2/c1-11(2)7-12(9-15)8-13(18)16-10-14(3,4)5-6-17/h11-12,17H,5-10,15H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyZJRYATPKJLFEBF-LBPRGKRZSA-N
MW258.41 g/mol
LogP1.52
Rot. Bonds9

About (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide (PubChem CID 114150065) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide
PubChem CID114150065
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(C)(C)CCO
InChIInChI=1S/C14H30N2O2/c1-11(2)7-12(9-15)8-13(18)16-10-14(3,4)5-6-17/h11-12,17H,5-10,15H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyZJRYATPKJLFEBF-LBPRGKRZSA-N
XLogP1.52
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
CID 106255431
2-[[[3-(aminomethyl)-5-methylhexanoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430292
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(6-hydroxyhexyl)-5-methylhexanamide
CID 107842492
3-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152806
3-(aminomethyl)-N-(2,2-dimethylheptyl)pentanamide
CID 81080690
3-(aminomethyl)-N-(2,2-dimethylbutyl)pentanamide
CID 103461469
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148250
3-amino-3-cyclopropyl-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 106148074
3-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-5-methylhexanamide
CID 106310633

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide (CID 114150065) is (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)NCC(C)(C)CCO.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide?
The InChIKey is ZJRYATPKJLFEBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-11(2)7-12(9-15)8-13(18)16-10-14(3,4)5-6-17/h11-12,17H,5-10,15H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide has a molecular weight of 258.41 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide is sourced from PubChem (CID 114150065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).