(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide

C14H21BrN2O2 — CID 81496704

IUPAC(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)Nc1cccc(Br)c1O
InChIInChI=1S/C14H21BrN2O2/c1-9(2)6-10(8-16)7-13(18)17-12-5-3-4-11(15)14(12)19/h3-5,9-10,19H,6-8,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyUHUGIDOFJHDMTC-JTQLQIEISA-N
MW329.24 g/mol
LogP3.10
Rot. Bonds6

About (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide (PubChem CID 81496704) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide
PubChem CID81496704
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)Nc1cccc(Br)c1O
InChIInChI=1S/C14H21BrN2O2/c1-9(2)6-10(8-16)7-13(18)17-12-5-3-4-11(15)14(12)19/h3-5,9-10,19H,6-8,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyUHUGIDOFJHDMTC-JTQLQIEISA-N
XLogP3.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-bromo-2-hydroxyphenyl)pentanamide
CID 81496462
2-[2-(aminomethyl)phenyl]-N-(3-bromo-2-hydroxyphenyl)acetamide
CID 81499893
3-(aminomethyl)-N-(6-fluoro-2-pyridinyl)-5-methylhexanamide
CID 116813224
3-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-5-methylhexanamide
CID 107594988
3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
CID 107744282
3-(aminomethyl)-N-(2-hydroxyphenyl)pentanamide
CID 81080185
3-(aminomethyl)-N-(2-fluoro-3-methylphenyl)pentanamide
CID 114254689
(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
CID 82015909
3-(2-aminophenyl)-N-(3-bromo-2-hydroxyphenyl)propanamide
CID 107273305
3-(aminomethyl)-N-(2-cyano-6-methoxyphenyl)-5-methylhexanamide
CID 107467787
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
(2R)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3,3-dimethylbutanamide
CID 103930341

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide (CID 81496704) is (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)Nc1cccc(Br)c1O.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide?
The InChIKey is UHUGIDOFJHDMTC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(2)6-10(8-16)7-13(18)17-12-5-3-4-11(15)14(12)19/h3-5,9-10,19H,6-8,16H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide has a molecular weight of 329.24 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide is sourced from PubChem (CID 81496704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).