tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate

C19H29N3O2 — CID 142621501

IUPACtert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCc1cc(N)ccc1N1CCC2(CC1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-14-13-15(20)5-6-16(14)21-10-7-19(8-11-21)9-12-22(19)17(23)24-18(2,3)4/h5-6,13H,7-12,20H2,1-4H3
InChIKeyFSRLOMFQBNBUNX-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate

tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate (PubChem CID 142621501) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
PubChem CID142621501
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCc1cc(N)ccc1N1CCC2(CC1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-14-13-15(20)5-6-16(14)21-10-7-19(8-11-21)9-12-22(19)17(23)24-18(2,3)4/h5-6,13H,7-12,20H2,1-4H3
InChIKeyFSRLOMFQBNBUNX-UHFFFAOYSA-N
XLogP3.56
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate 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-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
4-(8-azaspiro[4.5]decan-8-yl)-3-methylaniline
CID 63160515
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533841
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
CID 155894832
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
CID 165118847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate (CID 142621501) is tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate is Cc1cc(N)ccc1N1CCC2(CC1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The InChIKey is FSRLOMFQBNBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-13-15(20)5-6-16(14)21-10-7-19(8-11-21)9-12-22(19)17(23)24-18(2,3)4/h5-6,13H,7-12,20H2,1-4H3.
What are the key properties of tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate?
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 142621501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).