[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid

C20H27N3O3 — CID 148921406

IUPAC[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(OCCc2ccc(C(C)(C)C)c(N)c2)ccc1N
InChIInChI=1S/C20H27N3O3/c1-20(2,3)15-7-5-13(11-17(15)22)9-10-26-14-6-8-16(21)18(12-14)23(4)19(24)25/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,24,25)
InChIKeyGIMVFGOJFOXQQK-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.88
Rot. Bonds5

About [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid

[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid (PubChem CID 148921406) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid
PubChem CID148921406
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(OCCc2ccc(C(C)(C)C)c(N)c2)ccc1N
InChIInChI=1S/C20H27N3O3/c1-20(2,3)15-7-5-13(11-17(15)22)9-10-26-14-6-8-16(21)18(12-14)23(4)19(24)25/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,24,25)
InChIKeyGIMVFGOJFOXQQK-UHFFFAOYSA-N
XLogP3.88
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(5-fluoro-2-methylphenoxy)phenyl]-methylcarbamic acid
CID 68661499
[2-amino-5-(3-methoxy-5-methylphenoxy)phenyl]-methylcarbamic acid
CID 68662590
(3-amino-4-tert-butylphenyl) methyl carbonate
CID 131988205
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
3-[3-amino-4-(2-phenoxyethoxy)phenyl]-N,N-dimethylpropanamide
CID 82153398
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-propoxybenzoic acid
CID 12719187
N-(2-amino-5-methoxyphenyl)-N,2-dimethylbutanamide
CID 141243287
2-(3-butoxy-4-tert-butylphenoxy)acetic acid
CID 21097481
2-(3-butoxy-4-tert-butylphenyl)ethanol
CID 89492931
dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
CID 90904578
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid?
The IUPAC name of [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid (CID 148921406) is [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid.
What is the SMILES notation for [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid?
The canonical SMILES for [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid is CN(C(=O)O)c1cc(OCCc2ccc(C(C)(C)C)c(N)c2)ccc1N.
What is the InChIKey of [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid?
The InChIKey is GIMVFGOJFOXQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)15-7-5-13(11-17(15)22)9-10-26-14-6-8-16(21)18(12-14)23(4)19(24)25/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,24,25).
What are the key properties of [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid?
[2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid has a molecular weight of 357.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-(3-amino-4-tert-butylphenyl)ethoxy]phenyl]-methylcarbamic acid is sourced from PubChem (CID 148921406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).