tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate

C19H29N3O3 — CID 164566949

IUPACtert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(/C=N/C2CCC(CO)CC2)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-16-8-9-17(20)14(10-16)11-21-15-6-4-13(12-23)5-7-15/h8-11,13,15,23H,4-7,12,20H2,1-3H3,(H,22,24)/b21-11+
InChIKeyDRWNQBZDICWISY-SRZZPIQSSA-N
MW347.46 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate

tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate (PubChem CID 164566949) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate
PubChem CID164566949
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)c(/C=N/C2CCC(CO)CC2)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-16-8-9-17(20)14(10-16)11-21-15-6-4-13(12-23)5-7-15/h8-11,13,15,23H,4-7,12,20H2,1-3H3,(H,22,24)/b21-11+
InChIKeyDRWNQBZDICWISY-SRZZPIQSSA-N
XLogP3.59
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 131885239
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CID 171512326
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chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
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tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate (CID 164566949) is tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N)c(/C=N/C2CCC(CO)CC2)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate?
The InChIKey is DRWNQBZDICWISY-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-16-8-9-17(20)14(10-16)11-21-15-6-4-13(12-23)5-7-15/h8-11,13,15,23H,4-7,12,20H2,1-3H3,(H,22,24)/b21-11+.
What are the key properties of tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate?
tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate is sourced from PubChem (CID 164566949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).