tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate

C21H29N3O2 — CID 129253519

IUPACtert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1cccc(N)c1)Cc1cccc(N)c1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)26-20(25)24(15-17-8-5-11-19(23)14-17)12-6-9-16-7-4-10-18(22)13-16/h4-5,7-8,10-11,13-14H,6,9,12,15,22-23H2,1-3H3
InChIKeyMIXJTMIBBJPVEF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate

tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate (PubChem CID 129253519) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
PubChem CID129253519
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nametert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1cccc(N)c1)Cc1cccc(N)c1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)26-20(25)24(15-17-8-5-11-19(23)14-17)12-6-9-16-7-4-10-18(22)13-16/h4-5,7-8,10-11,13-14H,6,9,12,15,22-23H2,1-3H3
InChIKeyMIXJTMIBBJPVEF-UHFFFAOYSA-N
XLogP4.22
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
CID 145044979
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
CID 43459708
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate (CID 129253519) is tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate is CC(C)(C)OC(=O)N(CCCc1cccc(N)c1)Cc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate?
The InChIKey is MIXJTMIBBJPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,3)26-20(25)24(15-17-8-5-11-19(23)14-17)12-6-9-16-7-4-10-18(22)13-16/h4-5,7-8,10-11,13-14H,6,9,12,15,22-23H2,1-3H3.
What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate?
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate has a molecular weight of 355.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate is sourced from PubChem (CID 129253519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).