tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate

C23H32N2O2 — CID 174453472

IUPACtert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(CNc2ccc(CN)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-22(2,3)27-21(26)23(4,5)14-17-6-8-19(9-7-17)16-25-20-12-10-18(15-24)11-13-20/h6-13,25H,14-16,24H2,1-5H3
InChIKeyRFLSTVMVUVHDSA-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate

tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate (PubChem CID 174453472) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
PubChem CID174453472
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Nametert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(CNc2ccc(CN)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-22(2,3)27-21(26)23(4,5)14-17-6-8-19(9-7-17)16-25-20-12-10-18(15-24)11-13-20/h6-13,25H,14-16,24H2,1-5H3
InChIKeyRFLSTVMVUVHDSA-UHFFFAOYSA-N
XLogP4.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate
CID 132507033
1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
CID 160813798
2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine
CID 170167233
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
N-[4-[[4-[[4-(2,2-dimethylpropanoylamino)anilino]methyl]phenyl]methylamino]phenyl]-2,2-dimethylpropanamide
CID 155301754
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
N-[[4-(aminomethyl)phenyl]methyl]pyridin-4-amine
CID 60918879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate (CID 174453472) is tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(CNc2ccc(CN)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate?
The InChIKey is RFLSTVMVUVHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-22(2,3)27-21(26)23(4,5)14-17-6-8-19(9-7-17)16-25-20-12-10-18(15-24)11-13-20/h6-13,25H,14-16,24H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate?
tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate has a molecular weight of 368.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 174453472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).