tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate

C19H32ClN3O2 — CID 77442200

IUPACtert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
SMILESCCC(CC)NCC(CC(=O)OC(C)(C)C)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C19H32ClN3O2/c1-6-13(7-2)22-12-15(11-18(24)25-19(3,4)5)23-14-8-9-17(21)16(20)10-14/h8-10,13,15,22-23H,6-7,11-12,21H2,1-5H3
InChIKeyOLFRKTZCSPVMAS-UHFFFAOYSA-N
MW369.94 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate

tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate (PubChem CID 77442200) has the molecular formula C19H32ClN3O2 and a molecular weight of 369.94 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
PubChem CID77442200
Molecular FormulaC19H32ClN3O2
Molecular Weight369.94 g/mol
Exact Mass369.22
IUPAC Nametert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
SMILESCCC(CC)NCC(CC(=O)OC(C)(C)C)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C19H32ClN3O2/c1-6-13(7-2)22-12-15(11-18(24)25-19(3,4)5)23-14-8-9-17(21)16(20)10-14/h8-10,13,15,22-23H,6-7,11-12,21H2,1-5H3
InChIKeyOLFRKTZCSPVMAS-UHFFFAOYSA-N
XLogP4.21
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate 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 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
CID 143629410
tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate
CID 143629398
2-chloro-4-N-ethylbenzene-1,4-diamine
CID 68788899
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate
CID 158251500
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
2-chloro-4-N-propylbenzene-1,4-diamine
CID 144516176
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816
(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
CID 59516277
tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
CID 175372479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate?
The IUPAC name of tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate (CID 77442200) is tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate.
What is the SMILES notation for tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate?
The canonical SMILES for tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate is CCC(CC)NCC(CC(=O)OC(C)(C)C)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate?
The InChIKey is OLFRKTZCSPVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3O2/c1-6-13(7-2)22-12-15(11-18(24)25-19(3,4)5)23-14-8-9-17(21)16(20)10-14/h8-10,13,15,22-23H,6-7,11-12,21H2,1-5H3.
What are the key properties of tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate?
tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate has a molecular weight of 369.94 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate is sourced from PubChem (CID 77442200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).