[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen

C21H37NO3 — CID 143789850

IUPAC[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
SMILESCCCCCCCC(C)(C)OC(=O)Oc1ccc(NCCCC)cc1.[H][H]
InChIInChI=1S/C21H35NO3.H2/c1-5-7-9-10-11-16-21(3,4)25-20(23)24-19-14-12-18(13-15-19)22-17-8-6-2;/h12-15,22H,5-11,16-17H2,1-4H3;1H
InChIKeySGNVCQVFVCOHDS-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.80
Rot. Bonds12

About [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen

[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen (PubChem CID 143789850) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen.

Molecular Properties

Compound Name[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
PubChem CID143789850
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
SMILESCCCCCCCC(C)(C)OC(=O)Oc1ccc(NCCCC)cc1.[H][H]
InChIInChI=1S/C21H35NO3.H2/c1-5-7-9-10-11-16-21(3,4)25-20(23)24-19-14-12-18(13-15-19)22-17-8-6-2;/h12-15,22H,5-11,16-17H2,1-4H3;1H
InChIKeySGNVCQVFVCOHDS-UHFFFAOYSA-N
XLogP6.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(heptadecylamino)phenyl] 2-oxopropanoate
CID 70544891
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
4-butoxy-N-butylaniline
CID 15112153
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
CID 130218254
[4-(propylamino)phenyl] acetate
CID 82532444
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
tert-butyl (4-butylphenyl) carbonate
CID 22625486
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929

Frequently Asked Questions

What is the IUPAC name of [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen?
The IUPAC name of [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen (CID 143789850) is [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen.
What is the SMILES notation for [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen?
The canonical SMILES for [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen is CCCCCCCC(C)(C)OC(=O)Oc1ccc(NCCCC)cc1.[H][H].
What is the InChIKey of [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen?
The InChIKey is SGNVCQVFVCOHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3.H2/c1-5-7-9-10-11-16-21(3,4)25-20(23)24-19-14-12-18(13-15-19)22-17-8-6-2;/h12-15,22H,5-11,16-17H2,1-4H3;1H.
What are the key properties of [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen?
[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen has a molecular weight of 351.53 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen is sourced from PubChem (CID 143789850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).