4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide

C16H26N2O2 — CID 106147368

IUPAC4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNCC(C)(C)CCCO
InChIInChI=1S/C16H26N2O2/c1-12-9-13(15(17)20)5-6-14(12)10-18-11-16(2,3)7-4-8-19/h5-6,9,18-19H,4,7-8,10-11H2,1-3H3,(H2,17,20)
InChIKeyWHPUEAFIMYFUPA-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.98
Rot. Bonds8

About 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide

4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide (PubChem CID 106147368) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide
PubChem CID106147368
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNCC(C)(C)CCCO
InChIInChI=1S/C16H26N2O2/c1-12-9-13(15(17)20)5-6-14(12)10-18-11-16(2,3)7-4-8-19/h5-6,9,18-19H,4,7-8,10-11H2,1-3H3,(H2,17,20)
InChIKeyWHPUEAFIMYFUPA-UHFFFAOYSA-N
XLogP1.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-dimethylpropylamino)methyl]-3-methylbenzamide
CID 114479983
4-[(5-hydroxypentylamino)methyl]-3-methylbenzamide
CID 107317528
4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3-methylbenzamide
CID 114480433
4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide
CID 106237505
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
4-[[(4-hydroxyphenyl)methylamino]methyl]-3-methylbenzamide
CID 114480871
4-[(3-ethylpentan-3-ylamino)methyl]-3-methylbenzamide
CID 114480428
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-methylbenzamide
CID 114480854
3-methyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzamide
CID 114480710
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
4-[(2-cyclopropylpropan-2-ylamino)methyl]-3-methylbenzamide
CID 114110930

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide?
The IUPAC name of 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide (CID 106147368) is 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide?
The canonical SMILES for 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNCC(C)(C)CCCO.
What is the InChIKey of 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide?
The InChIKey is WHPUEAFIMYFUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-9-13(15(17)20)5-6-14(12)10-18-11-16(2,3)7-4-8-19/h5-6,9,18-19H,4,7-8,10-11H2,1-3H3,(H2,17,20).
What are the key properties of 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide?
4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide has a molecular weight of 278.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]-3-methylbenzamide is sourced from PubChem (CID 106147368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).