[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate

C18H31N3O2 — CID 59904547

IUPAC[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate
SMILESCC(C)N(C[C@@H](N)Cc1ccc(OC(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-13(2)21(14(3)4)12-16(19)11-15-7-9-17(10-8-15)23-18(22)20(5)6/h7-10,13-14,16H,11-12,19H2,1-6H3/t16-/m0/s1
InChIKeyKOIHJVZFXLPYKK-INIZCTEOSA-N
MW321.47 g/mol
LogP2.74
Rot. Bonds7

About [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate

[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 59904547) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate
PubChem CID59904547
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate
SMILESCC(C)N(C[C@@H](N)Cc1ccc(OC(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-13(2)21(14(3)4)12-16(19)11-15-7-9-17(10-8-15)23-18(22)20(5)6/h7-10,13-14,16H,11-12,19H2,1-6H3/t16-/m0/s1
InChIKeyKOIHJVZFXLPYKK-INIZCTEOSA-N
XLogP2.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
3-(4-fluorophenyl)-1-N,1-N-di(propan-2-yl)propane-1,2-diamine
CID 22958965
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
[4-(2-aminopropyl)phenyl] carbamate
CID 57045083
[4-[(2R)-2-aminopropyl]phenyl] carbamate
CID 66608683
2-[4-(2-aminobutyl)phenoxy]-N,N-dimethylacetamide
CID 54930931
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate (CID 59904547) is [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate is CC(C)N(C[C@@H](N)Cc1ccc(OC(=O)N(C)C)cc1)C(C)C.
What is the InChIKey of [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is KOIHJVZFXLPYKK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-13(2)21(14(3)4)12-16(19)11-15-7-9-17(10-8-15)23-18(22)20(5)6/h7-10,13-14,16H,11-12,19H2,1-6H3/t16-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate?
[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 321.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 59904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).