[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate

C17H28N4O2 — CID 175110263

IUPAC[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
SMILESCN(C)[C@H]1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)19-16(22)23-15-10-12(6-7-14(15)18)21-9-8-13(11-21)20(4)5/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyVLBFPHKOGUOOOZ-ZDUSSCGKSA-N
MW320.44 g/mol
LogP2.30
Rot. Bonds3

About [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate

[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate (PubChem CID 175110263) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
PubChem CID175110263
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
SMILESCN(C)[C@H]1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)19-16(22)23-15-10-12(6-7-14(15)18)21-9-8-13(11-21)20(4)5/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyVLBFPHKOGUOOOZ-ZDUSSCGKSA-N
XLogP2.30
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
CID 156540244
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
tert-butyl N-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]carbamate
CID 175110264
1-(4-amino-3-propan-2-yloxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 77241165
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
CID 79467514
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
2-amino-5-[4-(dimethylamino)piperidin-1-yl]benzamide
CID 61305728
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;prop-1-ene
CID 145237121
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate (CID 175110263) is [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate is CN(C)[C@H]1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)C1.
What is the InChIKey of [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate?
The InChIKey is VLBFPHKOGUOOOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)19-16(22)23-15-10-12(6-7-14(15)18)21-9-8-13(11-21)20(4)5/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate?
[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate has a molecular weight of 320.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175110263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).