3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride

C14H24ClNO — CID 115616088

IUPAC3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride
SMILESCCC(NCc1cccc(O)c1)C(C)(C)C.Cl
InChIInChI=1S/C14H23NO.ClH/c1-5-13(14(2,3)4)15-10-11-7-6-8-12(16)9-11;/h6-9,13,15-16H,5,10H2,1-4H3;1H
InChIKeyPUSQCPZOPBQABR-UHFFFAOYSA-N
MW257.80 g/mol
LogP3.73
Rot. Bonds4

About 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride

3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride (PubChem CID 115616088) has the molecular formula C14H24ClNO and a molecular weight of 257.80 g/mol. Its IUPAC name is 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride
PubChem CID115616088
Molecular FormulaC14H24ClNO
Molecular Weight257.80 g/mol
Exact Mass257.15
IUPAC Name3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride
SMILESCCC(NCc1cccc(O)c1)C(C)(C)C.Cl
InChIInChI=1S/C14H23NO.ClH/c1-5-13(14(2,3)4)15-10-11-7-6-8-12(16)9-11;/h6-9,13,15-16H,5,10H2,1-4H3;1H
InChIKeyPUSQCPZOPBQABR-UHFFFAOYSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]phenol
CID 61468670
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
3-[(butan-2-ylamino)methyl]phenol
CID 43177331
propane;3-[(propan-2-ylamino)methyl]phenol
CID 143074534
3-[(heptan-4-ylamino)methyl]phenol
CID 115676717
3-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449151
3-[[[(2R)-1-methoxybutan-2-yl]amino]methyl]phenol
CID 95366317
3-[(octan-3-ylamino)methyl]phenol
CID 82364591
3-[(2-methylbutylamino)methyl]phenol
CID 62694321
3-[(2,2-dimethylpropylamino)methyl]phenol
CID 61168386
4,4-dimethyl-3-[(3-methylphenyl)methylamino]pentan-1-ol
CID 103949947
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenol
CID 28725427

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride?
The IUPAC name of 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride (CID 115616088) is 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride is CCC(NCc1cccc(O)c1)C(C)(C)C.Cl.
What is the InChIKey of 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride?
The InChIKey is PUSQCPZOPBQABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.ClH/c1-5-13(14(2,3)4)15-10-11-7-6-8-12(16)9-11;/h6-9,13,15-16H,5,10H2,1-4H3;1H.
What are the key properties of 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride?
3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride has a molecular weight of 257.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpentan-3-ylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 115616088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).