1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride

C35H53ClN8O6 — CID 160813798

IUPAC1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(N)cc1.CNC(=O)Nc1ccc(CN)cc1.CNC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21N3O3.C12H18N2O2.C9H13N3O.ClH/c1-14(2,3)20-13(19)16-9-10-5-7-11(8-6-10)17-12(18)15-4;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;1-11-9(13)12-8-4-2-7(6-10)3-5-8;/h5-8H,9H2,1-4H3,(H,16,19)(H2,15,17,18);4-7H,8,13H2,1-3H3,(H,14,15);2-5H,6,10H2,1H3,(H2,11,12,13);1H
InChIKeyOKHBYSNHNSSBNE-UHFFFAOYSA-N
MW717.31 g/mol
LogP6.07
Rot. Bonds7

About 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride

1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride (PubChem CID 160813798) has the molecular formula C35H53ClN8O6 and a molecular weight of 717.31 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
PubChem CID160813798
Molecular FormulaC35H53ClN8O6
Molecular Weight717.31 g/mol
Exact Mass716.38
IUPAC Name1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(N)cc1.CNC(=O)Nc1ccc(CN)cc1.CNC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21N3O3.C12H18N2O2.C9H13N3O.ClH/c1-14(2,3)20-13(19)16-9-10-5-7-11(8-6-10)17-12(18)15-4;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;1-11-9(13)12-8-4-2-7(6-10)3-5-8;/h5-8H,9H2,1-4H3,(H,16,19)(H2,15,17,18);4-7H,8,13H2,1-3H3,(H,14,15);2-5H,6,10H2,1H3,(H2,11,12,13);1H
InChIKeyOKHBYSNHNSSBNE-UHFFFAOYSA-N
XLogP6.07
TPSA210.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 56.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride (CID 160813798) is 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCc1ccc(N)cc1.CNC(=O)Nc1ccc(CN)cc1.CNC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride?
The InChIKey is OKHBYSNHNSSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C12H18N2O2.C9H13N3O.ClH/c1-14(2,3)20-13(19)16-9-10-5-7-11(8-6-10)17-12(18)15-4;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;1-11-9(13)12-8-4-2-7(6-10)3-5-8;/h5-8H,9H2,1-4H3,(H,16,19)(H2,15,17,18);4-7H,8,13H2,1-3H3,(H,14,15);2-5H,6,10H2,1H3,(H2,11,12,13);1H.
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride?
1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride has a molecular weight of 717.31 g/mol, XLogP of 6.07, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 160813798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).