tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate

C18H23N3O2 — CID 107239870

IUPACtert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NCc2ccccc2N)c1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-15-9-6-8-14(11-15)20-12-13-7-4-5-10-16(13)19/h4-11,20H,12,19H2,1-3H3,(H,21,22)
InChIKeyHNGSAVSXRTTZEM-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate

tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate (PubChem CID 107239870) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
PubChem CID107239870
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NCc2ccccc2N)c1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-15-9-6-8-14(11-15)20-12-13-7-4-5-10-16(13)19/h4-11,20H,12,19H2,1-3H3,(H,21,22)
InChIKeyHNGSAVSXRTTZEM-UHFFFAOYSA-N
XLogP4.23
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
N-[3-[(2-aminophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 66387466
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
tert-butyl N-[1-[(2-aminophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249937
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
CID 166780032
tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
CID 118119863
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate (CID 107239870) is tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NCc2ccccc2N)c1.
What is the InChIKey of tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate?
The InChIKey is HNGSAVSXRTTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-15-9-6-8-14(11-15)20-12-13-7-4-5-10-16(13)19/h4-11,20H,12,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate?
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107239870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).