tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate

C18H30BrN3O2 — CID 175520983

IUPACtert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
SMILESCc1cc(Br)cc(N)c1N[C@@H](C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30BrN3O2/c1-12-10-14(19)11-15(20)16(12)22-13(2)8-6-7-9-21-17(23)24-18(3,4)5/h10-11,13,22H,6-9,20H2,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyVTQLMLOVZAFHLO-ZDUSSCGKSA-N
MW400.36 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate

tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate (PubChem CID 175520983) has the molecular formula C18H30BrN3O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
PubChem CID175520983
Molecular FormulaC18H30BrN3O2
Molecular Weight400.36 g/mol
Exact Mass399.15
IUPAC Nametert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
SMILESCc1cc(Br)cc(N)c1N[C@@H](C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30BrN3O2/c1-12-10-14(19)11-15(20)16(12)22-13(2)8-6-7-9-21-17(23)24-18(3,4)5/h10-11,13,22H,6-9,20H2,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyVTQLMLOVZAFHLO-ZDUSSCGKSA-N
XLogP4.84
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[4-(2-amino-4-carbamoylanilino)pentyl]carbamate
CID 164903401
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
CID 155476618
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
N-(2-amino-4-bromo-6-methylphenyl)-4-methylpentanamide
CID 43549958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate (CID 175520983) is tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate is Cc1cc(Br)cc(N)c1N[C@@H](C)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate?
The InChIKey is VTQLMLOVZAFHLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30BrN3O2/c1-12-10-14(19)11-15(20)16(12)22-13(2)8-6-7-9-21-17(23)24-18(3,4)5/h10-11,13,22H,6-9,20H2,1-5H3,(H,21,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate?
tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate has a molecular weight of 400.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate is sourced from PubChem (CID 175520983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).