methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate

C18H29NO2 — CID 115461831

IUPACmethyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-17(2,3)13-18(4,5)19-12-15-10-8-7-9-14(15)11-16(20)21-6/h7-10,19H,11-13H2,1-6H3
InChIKeyCGYSHGDSBBVRCX-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate

methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate (PubChem CID 115461831) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
PubChem CID115461831
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-17(2,3)13-18(4,5)19-12-15-10-8-7-9-14(15)11-16(20)21-6/h7-10,19H,11-13H2,1-6H3
InChIKeyCGYSHGDSBBVRCX-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 6459149
methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate
CID 107865394
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
N-[(2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 2242368
N-[(2-fluorophenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331476
methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate
CID 115461412
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
2-[(2-ethylphenyl)methylamino]-2-methylpropan-1-ol
CID 62391565
methyl 2-[(2-ethylphenyl)methylamino]-2-methylpropanoate
CID 62391585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate (CID 115461831) is methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNC(C)(C)CC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate?
The InChIKey is CGYSHGDSBBVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17(2,3)13-18(4,5)19-12-15-10-8-7-9-14(15)11-16(20)21-6/h7-10,19H,11-13H2,1-6H3.
What are the key properties of methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate?
methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate has a molecular weight of 291.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate is sourced from PubChem (CID 115461831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).