[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate

C16H35N3O2 — CID 87800600

IUPAC[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
SMILESCCCCNCC(C)(CNCCCC)COC(=O)NCC
InChIInChI=1S/C16H35N3O2/c1-5-8-10-17-12-16(4,13-18-11-9-6-2)14-21-15(20)19-7-3/h17-18H,5-14H2,1-4H3,(H,19,20)
InChIKeySSUFCRXCQACQMW-UHFFFAOYSA-N
MW301.47 g/mol
LogP2.52
Rot. Bonds13

About [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate

[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate (PubChem CID 87800600) has the molecular formula C16H35N3O2 and a molecular weight of 301.47 g/mol. Its IUPAC name is [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
PubChem CID87800600
Molecular FormulaC16H35N3O2
Molecular Weight301.47 g/mol
Exact Mass301.27
IUPAC Name[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
SMILESCCCCNCC(C)(CNCCCC)COC(=O)NCC
InChIInChI=1S/C16H35N3O2/c1-5-8-10-17-12-16(4,13-18-11-9-6-2)14-21-15(20)19-7-3/h17-18H,5-14H2,1-4H3,(H,19,20)
InChIKeySSUFCRXCQACQMW-UHFFFAOYSA-N
XLogP2.52
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
[3-(butylamino)-2,2-dimethylpropyl] carbamate
CID 87971522
2-[2-(butylamino)ethoxy]ethyl N-ethylcarbamate
CID 87800399
[2,2-dimethyl-3-(methylamino)propyl] N-ethylcarbamate
CID 87800616
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
CID 21128467
(2-amino-2-methylbutyl) N-ethylcarbamate
CID 79337657
[3-(butylamino)-2,2-dimethylpropyl]urea
CID 22381207
2-[3-(ethylamino)propylcarbamoyloxy]ethyl N-butylcarbamate
CID 58912391
1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea
CID 22381260
[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
CID 156510660
(2,2-dimethyl-3-propan-2-yloxybutyl) N-butylcarbamate
CID 144862258
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate?
The IUPAC name of [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate (CID 87800600) is [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate.
What is the SMILES notation for [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate?
The canonical SMILES for [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate is CCCCNCC(C)(CNCCCC)COC(=O)NCC.
What is the InChIKey of [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate?
The InChIKey is SSUFCRXCQACQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2/c1-5-8-10-17-12-16(4,13-18-11-9-6-2)14-21-15(20)19-7-3/h17-18H,5-14H2,1-4H3,(H,19,20).
What are the key properties of [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate?
[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate has a molecular weight of 301.47 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate is sourced from PubChem (CID 87800600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).